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HEAS Data Platform · Materials Science Database

Tb16Sm7Ho6

Alexandria ALEX

Alex-ID: agm005722892 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Tb16Sm7Ho6
Alex-ID
agm005722892
Elements
3
Sites
29
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
986.37
ų
Cell a
11.1734
Å
Cell b
11.1734
Å
Cell c
11.1734
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb16Sm7Ho6
Tb
16.00 · 55.2%
Sm
7.00 · 24.1%
Ho
6.00 · 20.7%

Energy & Stability

Energy above hull
0.2575
eV/atom
Formation energy
0.2531
eV/atom
Corrected total energy
-127.3126
eV
Raw total energy
-127.3126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
54.2402
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A6B7C16_3_spg225

Decomposition

Tb2Ho TbSm4Ho Tb2Sm

Computed at

2023-07-01 05:18:40.647781

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: agm005722892).

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 agm005722892
data_agm005722892
_cell_length_a     11.17340
_cell_length_b     11.17340
_cell_length_c     11.17340
_cell_angle_alpha  60.00001
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       986.37305
_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 0.87431 0.87431 0.37706 1.00000
  Tb2 Tb 0.87431 0.87431 0.87431 1.00000
  Tb3 Tb 0.87431 0.37706 0.87431 1.00000
  Tb4 Tb 0.37706 0.87431 0.87431 1.00000
  Tb5 Tb 0.12569 0.12569 0.12569 1.00000
  Tb6 Tb 0.12569 0.12569 0.62294 1.00000
  Tb7 Tb 0.12569 0.62294 0.12569 1.00000
  Tb8 Tb 0.62294 0.12569 0.12569 1.00000
  Tb9 Tb 0.65076 0.65076 0.04771 1.00000
  Tb10 Tb 0.65076 0.65076 0.65076 1.00000
  Tb11 Tb 0.65076 0.04771 0.65076 1.00000
  Tb12 Tb 0.04771 0.65076 0.65076 1.00000
  Tb13 Tb 0.34924 0.34924 0.34924 1.00000
  Tb14 Tb 0.34924 0.34924 0.95229 1.00000
  Tb15 Tb 0.34924 0.95229 0.34924 1.00000
  Tb16 Tb 0.95229 0.34924 0.34924 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Sm4 Sm 0.00000 0.50000 0.50000 1.00000
  Sm5 Sm 0.50000 0.00000 0.00000 1.00000
  Sm6 Sm 0.00000 0.00000 0.50000 1.00000
  Sm7 Sm 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.26756 0.73244 0.26756 1.00000
  Ho2 Ho 0.73244 0.26756 0.73244 1.00000
  Ho3 Ho 0.73244 0.26756 0.26756 1.00000
  Ho4 Ho 0.26756 0.73244 0.73244 1.00000
  Ho5 Ho 0.73244 0.73244 0.26756 1.00000
  Ho6 Ho 0.26756 0.26756 0.73244 1.00000
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