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  1. Third-Parties
  2. MatprojStructure
  3. mp-18335

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-18335
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 3
  • Element list: ['Ba', 'Ge', 'Se']
  • Chemical System: Ba-Ge-Se
  • Density: 4.84184137992417
  • Atomic Density: 0.03220980750013528
  • Unit Cell Volume: 1117.6720009844455
  • Molar Volume: 18.696605870664413
  • Full Formula: Ba8 Ge8 Se20
  • Reduced Formula: Ba2Ge2Se5
  • Formula Anonymous: A2B2C5
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -172.17079631999997
  • Final energy per atom: -4.782522119999999
  • 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.