Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-29426

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-29426
  • 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: 64
  • Number of elements: 3
  • Element list: ['Y', 'C', 'I']
  • Chemical System: C-I-Y
  • Density: 4.5928954668070805
  • Atomic Density: 0.02747547736199912
  • Unit Cell Volume: 2329.349883780995
  • Molar Volume: 21.918238874091866
  • Full Formula: Y20 C8 I36
  • Reduced Formula: Y5C2I9
  • Formula Anonymous: A2B5C9
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -350.13158877
  • Final energy per atom: -5.47080607453125
  • 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.