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CeHo8Tm5

Alexandria ALEX

Alex-ID: agm006113510 · Space group: I-4 (#82)

Basic Information

Formula
CeHo8Tm5
Alex-ID
agm006113510
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
440.81
ų
Cell a
8.3073
Å
Cell b
8.3073
Å
Cell c
8.3073
Å
α angle
110.61
°
β angle
110.61
°
γ angle
107.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHo8Tm5
Ce
1.00 · 7.1%
Ho
8.00 · 57.1%
Tm
5.00 · 35.7%

Energy & Stability

Energy above hull
0.2583
eV/atom
Formation energy
0.2535
eV/atom
Corrected total energy
-61.3711
eV
Raw total energy
-61.3711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.7904
Total magnetisation
-0.2676
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

HoTm2 Ho7Tm2 Ce

Computed at

2023-08-11 02:36:23.250158

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: agm006113510).

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 agm006113510
data_agm006113510
_cell_length_a     8.30726
_cell_length_b     8.30726
_cell_length_c     8.30726
_cell_angle_alpha  110.61256
_cell_angle_beta   110.61257
_cell_angle_gamma  107.21188
_cell_volume       440.80635
_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
  Ce1 Ce 0.25000 0.75000 0.50000 1.00000
  Ho1 Ho 0.02247 0.77325 0.10367 1.00000
  Ho2 Ho 0.22675 0.33042 0.24922 1.00000
  Ho3 Ho 0.57519 0.82009 0.41264 1.00000
  Ho4 Ho 0.17991 0.59255 0.75510 1.00000
  Ho5 Ho 0.83745 0.42481 0.24490 1.00000
  Ho6 Ho 0.08120 0.97753 0.75078 1.00000
  Ho7 Ho 0.66958 0.91880 0.89633 1.00000
  Ho8 Ho 0.40745 0.16255 0.58736 1.00000
  Tm1 Tm 0.89102 0.28769 0.82218 1.00000
  Tm2 Tm 0.71231 0.53450 0.60334 1.00000
  Tm3 Tm 0.46550 0.06884 0.17782 1.00000
  Tm4 Tm 0.50000 0.50000 0.00000 1.00000
  Tm5 Tm 0.93116 0.10898 0.39666 1.00000
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