Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1195203

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-1195203
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 152
  • Number of elements: 4
  • Element list: ['Mn', 'B', 'H', 'N']
  • Chemical System: B-H-Mn-N
  • Density: 1.0476216408584704
  • Atomic Density: 0.10099841908425276
  • Unit Cell Volume: 1504.974051853245
  • Molar Volume: 5.962608934478802
  • Full Formula: Mn8 B16 H112 N16
  • Reduced Formula: MnB2(H7N)2
  • Formula Anonymous: AB2C2D14
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -728.13356385
  • Final energy per atom: -4.79035239375
  • 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.