Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1204742

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-1204742
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 140
  • Number of elements: 4
  • Element list: ['Nd', 'H', 'Se', 'O']
  • Chemical System: H-Nd-O-Se
  • Density: 4.032517018210599
  • Atomic Density: 0.07281739324928303
  • Unit Cell Volume: 1922.617574632534
  • Molar Volume: 8.270195472919232
  • Full Formula: Nd8 H24 Se28 O80
  • Reduced Formula: Nd2H6Se7O20
  • Formula Anonymous: A2B6C7D20
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -844.3428281700001
  • Final energy per atom: -6.031020201214286
  • 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.