Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1147570

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-1147570
  • 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: 7
  • Number of elements: 4
  • Element list: ['Ba', 'Ni', 'C', 'Br']
  • Chemical System: Ba-Br-C-Ni
  • Density: 4.285072472816398
  • Atomic Density: 0.0557578567364646
  • Unit Cell Volume: 125.5428456133991
  • Molar Volume: 10.800524109926256
  • Full Formula: Ba1 Ni1 C4 Br1
  • Reduced Formula: BaNiC4Br
  • Formula Anonymous: ABCD4
  • Spacegroup Number: 123
  • Spacegroup Symbol: P4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -45.27789597
  • Final energy per atom: -6.4682708528571435
  • 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.