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  1. Third-Parties
  2. MatprojStructure
  3. mp-1079801

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-1079801
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 8
  • Number of elements: 4
  • Element list: ['Nb', 'Ni', 'H', 'C']
  • Chemical System: C-H-Nb-Ni
  • Density: 7.042817695671581
  • Atomic Density: 0.1150085678494209
  • Unit Cell Volume: 69.56003495734585
  • Molar Volume: 5.236254022295716
  • Full Formula: Nb1 Ni3 H2 C2
  • Reduced Formula: NbNi3(HC)2
  • Formula Anonymous: AB2C2D3
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -51.40879313
  • Final energy per atom: -6.42609914125
  • 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.