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Tb2Sm5Ho4

Alexandria ALEX

Alex-ID: agm005650010 · Space group: P-1 (#2)

Basic Information

Formula
Tb2Sm5Ho4
Alex-ID
agm005650010
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
360.22
ų
Cell a
6.5963
Å
Cell b
8.8347
Å
Cell c
9.2032
Å
α angle
67.63
°
β angle
67.47
°
γ angle
47.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm5Ho4
Tb
2.00 · 18.2%
Sm
5.00 · 45.5%
Ho
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0919
eV/atom
Formation energy
0.0877
eV/atom
Corrected total energy
-50.2316
eV
Raw total energy
-50.2316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_911_spg2

Decomposition

Tb2Ho TbSm4Ho Tb(SmHo3)2

Computed at

2023-06-22 16:03:18.880777

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: agm005650010).

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 agm005650010
data_agm005650010
_cell_length_a     6.59626
_cell_length_b     8.83467
_cell_length_c     9.20317
_cell_angle_alpha  67.63113
_cell_angle_beta   67.46752
_cell_angle_gamma  47.65854
_cell_volume       360.21897
_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 0.29128 0.08934 0.70379 1.00000
  Tb2 Tb 0.70872 0.91066 0.29621 1.00000
  Sm1 Sm 0.59882 0.17757 0.87038 1.00000
  Sm2 Sm 0.40118 0.82243 0.12962 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.23923 0.70467 0.89280 1.00000
  Sm5 Sm 0.76077 0.29533 0.10720 1.00000
  Ho1 Ho 0.29618 0.48335 0.44593 1.00000
  Ho2 Ho 0.70382 0.51665 0.55407 1.00000
  Ho3 Ho 0.89685 0.59965 0.80295 1.00000
  Ho4 Ho 0.10315 0.40035 0.19705 1.00000
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