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  1. Third-Parties
  2. MatprojStructure
  3. mp-780696

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-780696
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 5
  • Element list: ['Ca', 'Mn', 'As', 'H', 'O']
  • Chemical System: As-Ca-H-Mn-O
  • Density: 2.9817131909525143
  • Atomic Density: 0.0873996489351446
  • Unit Cell Volume: 457.6677422318049
  • Molar Volume: 6.890348912578315
  • Full Formula: Ca2 Mn2 As4 H12 O20
  • Reduced Formula: CaMnAs2(H3O5)2
  • Formula Anonymous: ABC2D6E10
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -252.08325873
  • Final energy per atom: -6.30208146825
  • 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.