La20Mn8Te7C12
Alexandria ALEXAlex-ID: agm005286063 · Space group: Fm-3m (#225)
Basic Information
Formula
La20Mn8Te7C12
Alex-ID
agm005286063
Elements
4
Sites
47
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
1,105.06
ų
Cell a
11.6047
Å
Cell b
11.6047
Å
Cell c
11.6047
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
La20Mn8Te7C12
La
20.00 · 42.6%
Mn
8.00 · 17.0%
Te
7.00 · 14.9%
C
12.00 · 25.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.7056
eV/atom
Corrected total energy
-337.7491
eV
Raw total energy
-337.7491
eV
Electronic Structure
Indirect band gap
0.0115
eV
Direct band gap
0.0245
eV
DOS at Fermi level
28.9213
Total magnetisation
4.8308
μB
Additional Information
Prototype ID
A7B8C12D20_0_spg225
Decomposition
La20Mn8Te7C12
Computed at
2023-04-28 07:18:57.552876
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005286063).
Reference
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005286063
data_agm005286063
_cell_length_a 11.60471
_cell_length_b 11.60471
_cell_length_c 11.60471
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 1105.06474
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La1 La 0.50000 0.50000 0.84253 1.00000
La2 La 0.15747 0.50000 0.84253 1.00000
La3 La 0.50000 0.15747 0.84253 1.00000
La4 La 0.15747 0.84253 0.50000 1.00000
La5 La 0.50000 0.84253 0.50000 1.00000
La6 La 0.50000 0.84253 0.15747 1.00000
La7 La 0.84253 0.15747 0.50000 1.00000
La8 La 0.84253 0.50000 0.15747 1.00000
La9 La 0.84253 0.50000 0.50000 1.00000
La10 La 0.50000 0.50000 0.15747 1.00000
La11 La 0.50000 0.15747 0.50000 1.00000
La12 La 0.15747 0.50000 0.50000 1.00000
La13 La 0.13565 0.13565 0.59305 1.00000
La14 La 0.13565 0.59305 0.13565 1.00000
La15 La 0.59305 0.13565 0.13565 1.00000
La16 La 0.13565 0.13565 0.13565 1.00000
La17 La 0.86435 0.86435 0.40695 1.00000
La18 La 0.86435 0.40695 0.86435 1.00000
La19 La 0.40695 0.86435 0.86435 1.00000
La20 La 0.86435 0.86435 0.86435 1.00000
Mn1 Mn 0.30327 0.30327 0.09018 1.00000
Mn2 Mn 0.30327 0.09018 0.30327 1.00000
Mn3 Mn 0.09018 0.30327 0.30327 1.00000
Mn4 Mn 0.30327 0.30327 0.30327 1.00000
Mn5 Mn 0.69673 0.69673 0.90982 1.00000
Mn6 Mn 0.69673 0.90982 0.69673 1.00000
Mn7 Mn 0.90982 0.69673 0.69673 1.00000
Mn8 Mn 0.69673 0.69673 0.69673 1.00000
Te1 Te 0.21412 0.21412 0.78588 1.00000
Te2 Te 0.78588 0.21412 0.78588 1.00000
Te3 Te 0.21412 0.78588 0.78588 1.00000
Te4 Te 0.78588 0.78588 0.21412 1.00000
Te5 Te 0.21412 0.78588 0.21412 1.00000
Te6 Te 0.78588 0.21412 0.21412 1.00000
Te7 Te 0.50000 0.50000 0.50000 1.00000
C1 C 0.39390 0.39390 0.10610 1.00000
C2 C 0.10610 0.39390 0.10610 1.00000
C3 C 0.39390 0.10610 0.10610 1.00000
C4 C 0.10610 0.10610 0.39390 1.00000
C5 C 0.39390 0.10610 0.39390 1.00000
C6 C 0.10610 0.39390 0.39390 1.00000
C7 C 0.60610 0.60610 0.89390 1.00000
C8 C 0.89390 0.60610 0.89390 1.00000
C9 C 0.60610 0.89390 0.89390 1.00000
C10 C 0.89390 0.89390 0.60610 1.00000
C11 C 0.60610 0.89390 0.60610 1.00000
C12 C 0.89390 0.60610 0.60610 1.00000
