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Ho4Tm4Th

Alexandria ALEX

Alex-ID: agm003597142 · Space group: I4/mmm (#139)

Basic Information

Formula
Ho4Tm4Th
Alex-ID
agm003597142
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
277.59
ų
Cell a
4.9900
Å
Cell b
7.8647
Å
Cell c
7.8647
Å
α angle
84.22
°
β angle
71.50
°
γ angle
71.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4Tm4Th
Ho
4.00 · 44.4%
Tm
4.00 · 44.4%
Th
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0422
eV/atom
Formation energy
0.0319
eV/atom
Corrected total energy
-43.3351
eV
Raw total energy
-43.3351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
14.1841
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB4C4_201_spg139

Decomposition

HoTm2 Ho2Th

Computed at

2022-04-04 21:11:58.982213

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: agm003597142).

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 agm003597142
data_agm003597142
_cell_length_a     4.99004
_cell_length_b     7.86473
_cell_length_c     7.86473
_cell_angle_alpha  84.22383
_cell_angle_beta   71.50379
_cell_angle_gamma  71.50379
_cell_volume       277.58996
_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
  Ho1 Ho 0.66472 0.67058 0.99998 1.00000
  Ho2 Ho 0.33528 0.32942 0.00002 1.00000
  Ho3 Ho 0.66470 0.00002 0.67058 1.00000
  Ho4 Ho 0.33530 0.99998 0.32942 1.00000
  Tm1 Tm 0.66711 0.33290 0.33288 1.00000
  Tm2 Tm 0.33289 0.66710 0.66712 1.00000
  Tm3 Tm 0.99999 0.66712 0.33290 1.00000
  Tm4 Tm 0.00001 0.33288 0.66710 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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