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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-698491
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: 80
Number of elements: 7
Element list: ['Na', 'Ca', 'Al', 'H', 'C', 'Cl', 'O']
Chemical System: Al-C-Ca-Cl-H-Na-O
Density: 2.4343575591235536
Atomic Density: 0.09418304387528956
Unit Cell Volume: 849.4097950999574
Molar Volume: 6.394081686268376
Full Formula: Na2 Ca4 Al8 H16 C8 Cl2 O40
Reduced Formula: NaCa2Al4H8C4ClO20
Formula Anonymous: ABC2D4E4F8G20
Spacegroup Number: 129
Spacegroup Symbol: P4/nmm1
Crystal System: tetragonal
Pointgroup: 4/mmm

Thermodynamics:

Final energy: -554.6119701599999
Final energy per atom: -6.932649626999999
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.