Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1196735

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-1196735
  • 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: 112
  • Number of elements: 4
  • Element list: ['Nd', 'P', 'H', 'O']
  • Chemical System: H-Nd-O-P
  • Density: 2.5728645494736675
  • Atomic Density: 0.09206381672397411
  • Unit Cell Volume: 1216.5474340022051
  • Molar Volume: 6.541267757837581
  • Full Formula: Nd4 P12 H40 O56
  • Reduced Formula: NdP3(H5O7)2
  • Formula Anonymous: AB3C10D14
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -726.54373726
  • Final energy per atom: -6.486997654107142
  • 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.