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Tb21Cr8Sb7C12

Alexandria ALEX

Alex-ID: agm019294113 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Tb21Cr8Sb7C12
Alex-ID
agm019294113
Elements
4
Sites
48
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
984.82
ų
Cell a
11.1675
Å
Cell b
11.1675
Å
Cell c
11.1675
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb21Cr8Sb7C12
Tb
21.00 · 43.8%
Cr
8.00 · 16.7%
Sb
7.00 · 14.6%
C
12.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6247
eV/atom
Corrected total energy
-343.7948
eV
Raw total energy
-343.7948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.7941
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A7B8C12D21_0_spg225

Decomposition

Tb21Cr8Sb7C12

Computed at

2024-09-25 18:20:03.215486

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: agm019294113).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm019294113
data_agm019294113
_cell_length_a     11.16754
_cell_length_b     11.16754
_cell_length_c     11.16754
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       984.82044
_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
  Tb1 Tb 0.16163 0.83837 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.83837 1.00000
  Tb3 Tb 0.50000 0.83837 0.16163 1.00000
  Tb4 Tb 0.86454 0.86454 0.86454 1.00000
  Tb5 Tb 0.83837 0.50000 0.50000 1.00000
  Tb6 Tb 0.16163 0.50000 0.83837 1.00000
  Tb7 Tb 0.13546 0.13546 0.59363 1.00000
  Tb8 Tb 0.13546 0.59363 0.13546 1.00000
  Tb9 Tb 0.83837 0.50000 0.16163 1.00000
  Tb10 Tb 0.83837 0.16163 0.50000 1.00000
  Tb11 Tb 0.16163 0.50000 0.50000 1.00000
  Tb12 Tb 0.50000 0.16163 0.50000 1.00000
  Tb13 Tb 0.50000 0.50000 0.16163 1.00000
  Tb14 Tb 0.50000 0.16163 0.83837 1.00000
  Tb15 Tb 0.59363 0.13546 0.13546 1.00000
  Tb16 Tb 0.40637 0.86454 0.86454 1.00000
  Tb17 Tb 0.13546 0.13546 0.13546 1.00000
  Tb18 Tb 0.50000 0.83837 0.50000 1.00000
  Tb19 Tb 0.86454 0.86454 0.40637 1.00000
  Tb20 Tb 0.86454 0.40637 0.86454 1.00000
  Tb21 Tb 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.08381 0.30540 0.30540 1.00000
  Cr2 Cr 0.69460 0.91619 0.69460 1.00000
  Cr3 Cr 0.69460 0.69460 0.69460 1.00000
  Cr4 Cr 0.30540 0.30540 0.30540 1.00000
  Cr5 Cr 0.69460 0.69460 0.91619 1.00000
  Cr6 Cr 0.30540 0.30540 0.08381 1.00000
  Cr7 Cr 0.30540 0.08381 0.30540 1.00000
  Cr8 Cr 0.91619 0.69460 0.69460 1.00000
  Sb1 Sb 0.79163 0.20837 0.20837 1.00000
  Sb2 Sb 0.20837 0.79163 0.20837 1.00000
  Sb3 Sb 0.20837 0.79163 0.79163 1.00000
  Sb4 Sb 0.79163 0.20837 0.79163 1.00000
  Sb5 Sb 0.79163 0.79163 0.20837 1.00000
  Sb6 Sb 0.20837 0.20837 0.79163 1.00000
  Sb7 Sb 0.50000 0.50000 0.50000 1.00000
  C1 C 0.89932 0.60068 0.60068 1.00000
  C2 C 0.89932 0.60068 0.89932 1.00000
  C3 C 0.39932 0.10068 0.39932 1.00000
  C4 C 0.10068 0.39932 0.10068 1.00000
  C5 C 0.39932 0.10068 0.10068 1.00000
  C6 C 0.60068 0.89932 0.60068 1.00000
  C7 C 0.89932 0.89932 0.60068 1.00000
  C8 C 0.60068 0.60068 0.89932 1.00000
  C9 C 0.60068 0.89932 0.89932 1.00000
  C10 C 0.10068 0.39932 0.39932 1.00000
  C11 C 0.10068 0.10068 0.39932 1.00000
  C12 C 0.39932 0.39932 0.10068 1.00000
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