Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1200993

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-1200993
  • 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: 58
  • Number of elements: 6
  • Element list: ['Mo', 'H', 'C', 'N', 'O', 'F']
  • Chemical System: C-F-H-Mo-N-O
  • Density: 1.7452211171642456
  • Atomic Density: 0.0976502491444247
  • Unit Cell Volume: 593.9564978909374
  • Molar Volume: 6.167051095889428
  • Full Formula: Mo2 H28 C12 N4 O8 F4
  • Reduced Formula: MoH14C6N2(O2F)2
  • Formula Anonymous: AB2C2D4E6F14
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -350.62303479
  • Final energy per atom: -6.0452247377586215
  • 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.