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HEAS Data Platform · Materials Science Database

Tb4Ho3Tm5

Alexandria ALEX

Alex-ID: agm003383705 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Ho3Tm5
Alex-ID
agm003383705
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.14
ų
Cell a
5.8216
Å
Cell b
8.4332
Å
Cell c
9.5260
Å
α angle
105.70
°
β angle
72.21
°
γ angle
69.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Ho3Tm5
Tb
4.00 · 33.3%
Ho
3.00 · 25.0%
Tm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2555
eV/atom
Formation energy
0.2480
eV/atom
Corrected total energy
-51.6466
eV
Raw total energy
-51.6466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
19.3269
Total magnetisation
0.5628
μB

Additional Information

Prototype ID

A3B4C5_46_spg12

Decomposition

HoTm5 Tb2Ho

Computed at

2022-02-12 08:24:33.584775

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: agm003383705).

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 agm003383705
data_agm003383705
_cell_length_a     5.82155
_cell_length_b     8.43319
_cell_length_c     9.52600
_cell_angle_alpha  105.69733
_cell_angle_beta   72.20808
_cell_angle_gamma  69.80860
_cell_volume       379.13999
_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 0.86002 0.22192 0.05803 1.00000
  Tb2 Tb 0.16610 0.04771 0.62010 1.00000
  Tb3 Tb 0.83390 0.95229 0.37990 1.00000
  Tb4 Tb 0.13998 0.77808 0.94197 1.00000
  Ho1 Ho 0.52423 0.68638 0.26516 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Ho3 Ho 0.47577 0.31362 0.73484 1.00000
  Tm1 Tm 0.62850 0.94344 0.79957 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  Tm3 Tm 0.21267 0.45949 0.11518 1.00000
  Tm4 Tm 0.78733 0.54051 0.88482 1.00000
  Tm5 Tm 0.37150 0.05656 0.20043 1.00000
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