Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1181058

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-1181058
  • 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: 23
  • Number of elements: 4
  • Element list: ['Ir', 'Pt', 'N', 'Cl']
  • Chemical System: Cl-Ir-N-Pt
  • Density: 3.2460632903388804
  • Atomic Density: 0.041858623267716555
  • Unit Cell Volume: 549.4686209075285
  • Molar Volume: 14.386858166557458
  • Full Formula: Ir2 Pt1 N10 Cl10
  • Reduced Formula: Ir2Pt(NCl)10
  • Formula Anonymous: AB2C10D10
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -106.89078358
  • Final energy per atom: -4.647425373043478
  • 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.