Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-698941

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-698941
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 5
  • Element list: ['Nd', 'Fe', 'As', 'O', 'F']
  • Chemical System: As-F-Fe-Nd-O
  • Density: 6.439883359225445
  • Atomic Density: 0.05319732050449097
  • Unit Cell Volume: 751.9175706720634
  • Molar Volume: 11.320383626261032
  • Full Formula: Nd10 Fe10 As10 O8 F2
  • Reduced Formula: Nd5Fe5As5O4F
  • Formula Anonymous: AB4C5D5E5
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -289.14394435
  • Final energy per atom: -7.2285986087500005
  • 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.