Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1207595

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-1207595
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 128
  • Number of elements: 6
  • Element list: ['Zn', 'P', 'H', 'C', 'N', 'O']
  • Chemical System: C-H-N-O-P-Zn
  • Density: 1.8187509012530028
  • Atomic Density: 0.09308721532093943
  • Unit Cell Volume: 1375.0545610231306
  • Molar Volume: 6.469353218094768
  • Full Formula: Zn4 P8 H52 C8 N24 O32
  • Reduced Formula: ZnP2H13C2(N3O4)2
  • Formula Anonymous: AB2C2D6E8F13
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -801.40153592
  • Final energy per atom: -6.260949499375
  • 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.