Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1236949

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-1236949
  • 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: 34
  • Number of elements: 4
  • Element list: ['Mo', 'N', 'Cl', 'O']
  • Chemical System: Cl-Mo-N-O
  • Density: 1.8406144890323966
  • Atomic Density: 0.031564264689996416
  • Unit Cell Volume: 1077.1674972924534
  • Molar Volume: 19.07898320821198
  • Full Formula: Mo4 N10 Cl18 O2
  • Reduced Formula: Mo2N5Cl9O
  • Formula Anonymous: AB2C5D9
  • Spacegroup Number: 36
  • Spacegroup Symbol: Cmc2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -152.37012609
  • Final energy per atom: -4.4814742967647065
  • 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.