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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-697563
Created at: Sept. 4, 2022, 2:42 p.m.
Last updated at: Nov. 28, 2021, 1:36 a.m.
Input Source: Materials Project

Structure:

Number of sites: 35
Number of elements: 6
Element list: ['Ca', 'Mg', 'B', 'H', 'C', 'O']
Chemical System: B-C-Ca-H-Mg-O
Density: 2.623205530026553
Atomic Density: 0.10127980710830657
Unit Cell Volume: 345.57727743864785
Molar Volume: 5.946042880551743
Full Formula: Ca4 Mg1 B4 H6 C2 O18
Reduced Formula: Ca4MgB4H6(CO9)2
Formula Anonymous: AB2C4D4E6F18
Spacegroup Number: 12
Spacegroup Symbol: C12/m1
Crystal System: monoclinic
Pointgroup: 2/m

Thermodynamics:

Final energy: -251.18453805
Final energy per atom: -7.176701087142857
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.