Y21Mn8Bi7C12
Alexandria ALEXAlex-ID: agm019106918 · Space group: Fm-3m (#225)
Basic Information
Formula
Y21Mn8Bi7C12
Alex-ID
agm019106918
Elements
4
Sites
48
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
989.11
ų
Cell a
11.1837
Å
Cell b
11.1837
Å
Cell c
11.1837
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Y21Mn8Bi7C12
Y
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
-0.5978
eV/atom
Corrected total energy
-375.6263
eV
Raw total energy
-375.6262
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
37.2199
Total magnetisation
4.1129
μB
Additional Information
Prototype ID
A7B8C12D21_0_spg225
Decomposition
Y21Mn8Bi7C12
Computed at
2024-09-25 19:12:51.663772
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: agm019106918).
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 agm019106918
data_agm019106918
_cell_length_a 11.18372
_cell_length_b 11.18372
_cell_length_c 11.18372
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 989.10719
_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
Y1 Y 0.00000 0.34227 0.65773 1.00000
Y2 Y 0.34227 0.00000 0.00000 1.00000
Y3 Y 0.00000 0.00000 0.65773 1.00000
Y4 Y 0.08614 0.63795 0.63795 1.00000
Y5 Y 0.34227 0.65773 0.00000 1.00000
Y6 Y 0.00000 0.34227 0.00000 1.00000
Y7 Y 0.36205 0.36205 0.36205 1.00000
Y8 Y 0.36205 0.36205 0.91386 1.00000
Y9 Y 0.00000 0.65773 0.00000 1.00000
Y10 Y 0.00000 0.65773 0.34227 1.00000
Y11 Y 0.65773 0.34227 0.00000 1.00000
Y12 Y 0.65773 0.00000 0.34227 1.00000
Y13 Y 0.65773 0.00000 0.00000 1.00000
Y14 Y 0.00000 0.00000 0.34227 1.00000
Y15 Y 0.36205 0.91386 0.36205 1.00000
Y16 Y 0.63795 0.08614 0.63795 1.00000
Y17 Y 0.91386 0.36205 0.36205 1.00000
Y18 Y 0.34227 0.00000 0.65773 1.00000
Y19 Y 0.63795 0.63795 0.63795 1.00000
Y20 Y 0.63795 0.63795 0.08614 1.00000
Y21 Y 0.50000 0.50000 0.50000 1.00000
Mn1 Mn 0.19421 0.41737 0.19421 1.00000
Mn2 Mn 0.80579 0.80579 0.58263 1.00000
Mn3 Mn 0.58263 0.80579 0.80579 1.00000
Mn4 Mn 0.41737 0.19421 0.19421 1.00000
Mn5 Mn 0.80579 0.80579 0.80579 1.00000
Mn6 Mn 0.19421 0.19421 0.19421 1.00000
Mn7 Mn 0.19421 0.19421 0.41737 1.00000
Mn8 Mn 0.80579 0.58263 0.80579 1.00000
Bi1 Bi 0.70861 0.70861 0.29139 1.00000
Bi2 Bi 0.70861 0.29139 0.70861 1.00000
Bi3 Bi 0.29139 0.29139 0.70861 1.00000
Bi4 Bi 0.29139 0.70861 0.29139 1.00000
Bi5 Bi 0.29139 0.70861 0.70861 1.00000
Bi6 Bi 0.70861 0.29139 0.29139 1.00000
Bi7 Bi 0.00000 0.00000 0.00000 1.00000
C1 C 0.60292 0.60292 0.89708 1.00000
C2 C 0.89708 0.60292 0.89708 1.00000
C3 C 0.39708 0.10292 0.39708 1.00000
C4 C 0.10292 0.39708 0.10292 1.00000
C5 C 0.10292 0.10292 0.39708 1.00000
C6 C 0.60292 0.89708 0.60292 1.00000
C7 C 0.89708 0.60292 0.60292 1.00000
C8 C 0.60292 0.89708 0.89708 1.00000
C9 C 0.89708 0.89708 0.60292 1.00000
C10 C 0.39708 0.39708 0.10292 1.00000
C11 C 0.10292 0.39708 0.39708 1.00000
C12 C 0.39708 0.10292 0.10292 1.00000
