Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-707366

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-707366
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 140
  • Number of elements: 5
  • Element list: ['Nd', 'H', 'C', 'N', 'O']
  • Chemical System: C-H-N-Nd-O
  • Density: 2.1529895666757835
  • Atomic Density: 0.09329734565060645
  • Unit Cell Volume: 1500.5785965690009
  • Molar Volume: 6.454782521415554
  • Full Formula: Nd4 H48 C8 N28 O52
  • Reduced Formula: NdH12C2N7O13
  • Formula Anonymous: AB2C7D12E13
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -894.5668020100001
  • Final energy per atom: -6.3897628715
  • 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.