Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-20349

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-20349
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 8
  • Number of elements: 4
  • Element list: ['Sm', 'Fe', 'As', 'O']
  • Chemical System: As-Fe-O-Sm
  • Density: 6.727802583283198
  • Atomic Density: 0.05454355953504497
  • Unit Cell Volume: 146.67176231613362
  • Molar Volume: 11.040974977312754
  • Full Formula: Sm2 Fe2 As2 O2
  • Reduced Formula: SmFeAsO
  • Formula Anonymous: ABCD
  • Spacegroup Number: 129
  • Spacegroup Symbol: P4/nmm1
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -58.62007138
  • Final energy per atom: -7.3275089225
  • 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.