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  1. Third-Parties
  2. MatprojStructure
  3. mp-557258

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-557258
  • 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: 140
  • Number of elements: 4
  • Element list: ['Tl', 'Cu', 'P', 'O']
  • Chemical System: Cu-O-P-Tl
  • Density: 4.905388591746884
  • Atomic Density: 0.06488247972161265
  • Unit Cell Volume: 2157.747370333094
  • Molar Volume: 9.281613134761242
  • Full Formula: Tl16 Cu16 P24 O84
  • Reduced Formula: Tl4Cu4(P2O7)3
  • Formula Anonymous: A4B4C6D21
  • Spacegroup Number: 54
  • Spacegroup Symbol: Pcca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -936.26639931
  • Final energy per atom: -6.687617137928571
  • 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.