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Ce2HoTe3

Alexandria ALEX

Alex-ID: agm005652040 · Space group: Fddd (#70)

Basic Information

Formula
Ce2HoTe3
Alex-ID
agm005652040
Elements
3
Sites
24
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
741.07
ų
Cell a
7.6949
Å
Cell b
7.6949
Å
Cell c
13.9836
Å
α angle
100.64
°
β angle
100.64
°
γ angle
109.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2HoTe3
Ce
8.00 · 33.3%
Ho
4.00 · 16.7%
Te
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-1.3348
eV/atom
Corrected total energy
-135.5212
eV
Raw total energy
-135.5212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
58.2610
Total magnetisation
9.3531
μB

Additional Information

Prototype ID

AB2C3_36_spg70

Decomposition

Ce3HoTe4 HoTe

Computed at

2023-08-25 07:17:24.372867

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: agm005652040).

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 agm005652040
data_agm005652040
_cell_length_a     7.69490
_cell_length_b     7.69490
_cell_length_c     13.98356
_cell_angle_alpha  100.63608
_cell_angle_beta   100.63608
_cell_angle_gamma  109.21898
_cell_volume       741.07390
_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 0.99854 0.49854 0.99707 1.00000
  Ce2 Ce 0.41849 0.41849 0.83697 1.00000
  Ce3 Ce 0.83151 0.33151 0.66303 1.00000
  Ce4 Ce 0.25146 0.25146 0.50293 1.00000
  Ce5 Ce 0.74854 0.74854 0.49707 1.00000
  Ce6 Ce 0.66849 0.16849 0.33697 1.00000
  Ce7 Ce 0.58151 0.58151 0.16303 1.00000
  Ce8 Ce 0.50146 0.00146 0.00293 1.00000
  Ho1 Ho 0.91662 0.91662 0.83323 1.00000
  Ho2 Ho 0.33338 0.83338 0.66677 1.00000
  Ho3 Ho 0.16662 0.66662 0.33323 1.00000
  Ho4 Ho 0.08338 0.08338 0.16677 1.00000
  Te1 Te 0.16570 0.67427 0.82980 1.00000
  Te2 Te 0.66409 0.15552 0.82980 1.00000
  Te3 Te 0.08430 0.07573 0.67020 1.00000
  Te4 Te 0.58591 0.59448 0.67020 1.00000
  Te5 Te 0.01114 0.51114 0.50000 1.00000
  Te6 Te 0.48886 0.98886 0.50000 1.00000
  Te7 Te 0.40552 0.41409 0.32980 1.00000
  Te8 Te 0.92427 0.91570 0.32980 1.00000
  Te9 Te 0.84448 0.33591 0.17020 1.00000
  Te10 Te 0.32573 0.83430 0.17020 1.00000
  Te11 Te 0.23886 0.23886 1.00000 1.00000
  Te12 Te 0.76114 0.76114 0.00000 1.00000
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