Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1199681

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-1199681
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 124
  • Number of elements: 6
  • Element list: ['Al', 'Sn', 'P', 'H', 'C', 'Cl']
  • Chemical System: Al-C-Cl-H-P-Sn
  • Density: 1.3764760250449282
  • Atomic Density: 0.06287719589474466
  • Unit Cell Volume: 1972.0981229438705
  • Molar Volume: 9.577622974919175
  • Full Formula: Al4 Sn4 P4 H72 C24 Cl16
  • Reduced Formula: AlSnPH18(C3Cl2)2
  • Formula Anonymous: ABCD4E6F18
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -607.75992358
  • Final energy per atom: -4.9012897062903225
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.