Sc21Mn8Bi7C12
Alexandria ALEXAlex-ID: agm019296409 · Space group: Fm-3m (#225)
Basic Information
Formula
Sc21Mn8Bi7C12
Alex-ID
agm019296409
Elements
4
Sites
48
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
839.73
ų
Cell a
10.5897
Å
Cell b
10.5897
Å
Cell c
10.5897
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sc21Mn8Bi7C12
Sc
21.00 · 43.8%
Mn
8.00 · 16.7%
Bi
7.00 · 14.6%
C
12.00 · 25.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.5676
eV/atom
Corrected total energy
-371.4157
eV
Raw total energy
-371.4157
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.1890
Total magnetisation
0.0009
μB
Additional Information
Prototype ID
A7B8C12D21_0_spg225
Decomposition
Sc21Mn8Bi7C12
Computed at
2024-09-13 11:13:25.574949
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: agm019296409).
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 agm019296409
data_agm019296409
_cell_length_a 10.58971
_cell_length_b 10.58971
_cell_length_c 10.58971
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 839.72592
_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
Sc1 Sc 0.15813 0.84187 0.50000 1.00000
Sc2 Sc 0.50000 0.50000 0.84187 1.00000
Sc3 Sc 0.50000 0.84187 0.15813 1.00000
Sc4 Sc 0.85977 0.85977 0.85977 1.00000
Sc5 Sc 0.84187 0.50000 0.50000 1.00000
Sc6 Sc 0.15813 0.50000 0.84187 1.00000
Sc7 Sc 0.14023 0.14023 0.57930 1.00000
Sc8 Sc 0.14023 0.57930 0.14023 1.00000
Sc9 Sc 0.84187 0.50000 0.15813 1.00000
Sc10 Sc 0.84187 0.15813 0.50000 1.00000
Sc11 Sc 0.15813 0.50000 0.50000 1.00000
Sc12 Sc 0.50000 0.15813 0.50000 1.00000
Sc13 Sc 0.50000 0.50000 0.15813 1.00000
Sc14 Sc 0.50000 0.15813 0.84187 1.00000
Sc15 Sc 0.57930 0.14023 0.14023 1.00000
Sc16 Sc 0.42070 0.85977 0.85977 1.00000
Sc17 Sc 0.14023 0.14023 0.14023 1.00000
Sc18 Sc 0.50000 0.84187 0.50000 1.00000
Sc19 Sc 0.85977 0.85977 0.42070 1.00000
Sc20 Sc 0.85977 0.42070 0.85977 1.00000
Sc21 Sc 0.00000 0.00000 0.00000 1.00000
Mn1 Mn 0.06913 0.31029 0.31029 1.00000
Mn2 Mn 0.68971 0.93087 0.68971 1.00000
Mn3 Mn 0.68971 0.68971 0.68971 1.00000
Mn4 Mn 0.31029 0.31029 0.31029 1.00000
Mn5 Mn 0.68971 0.68971 0.93087 1.00000
Mn6 Mn 0.31029 0.31029 0.06913 1.00000
Mn7 Mn 0.31029 0.06913 0.31029 1.00000
Mn8 Mn 0.93087 0.68971 0.68971 1.00000
Bi1 Bi 0.79207 0.20793 0.20793 1.00000
Bi2 Bi 0.20793 0.79207 0.20793 1.00000
Bi3 Bi 0.20793 0.79207 0.79207 1.00000
Bi4 Bi 0.79207 0.20793 0.79207 1.00000
Bi5 Bi 0.79207 0.79207 0.20793 1.00000
Bi6 Bi 0.20793 0.20793 0.79207 1.00000
Bi7 Bi 0.50000 0.50000 0.50000 1.00000
C1 C 0.90207 0.59793 0.59793 1.00000
C2 C 0.90207 0.59793 0.90207 1.00000
C3 C 0.40207 0.09793 0.40207 1.00000
C4 C 0.09793 0.40207 0.09793 1.00000
C5 C 0.40207 0.09793 0.09793 1.00000
C6 C 0.59793 0.90207 0.59793 1.00000
C7 C 0.90207 0.90207 0.59793 1.00000
C8 C 0.59793 0.59793 0.90207 1.00000
C9 C 0.59793 0.90207 0.90207 1.00000
C10 C 0.09793 0.40207 0.40207 1.00000
C11 C 0.09793 0.09793 0.40207 1.00000
C12 C 0.40207 0.40207 0.09793 1.00000
