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Ce2Ho3ThSb6

Alexandria ALEX

Alex-ID: agm030572853 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Ho3ThSb6
Alex-ID
agm030572853
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.54
ų
Cell a
9.9114
Å
Cell b
9.9114
Å
Cell c
8.8597
Å
α angle
77.29
°
β angle
77.29
°
γ angle
25.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Ho3ThSb6
Ce
2.00 · 16.7%
Ho
3.00 · 25.0%
Th
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-1.0633
eV/atom
Corrected total energy
-70.5192
eV
Raw total energy
-70.5192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
16.4008
Total magnetisation
1.7888
μB

Additional Information

Prototype ID

AB2C3D6_537_spg12

Decomposition

Ce2Ho3ThSb6

Computed at

2024-08-25 00:04:22.078383

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: agm030572853).

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 agm030572853
data_agm030572853
_cell_length_a     9.91143
_cell_length_b     9.91143
_cell_length_c     8.85966
_cell_angle_alpha  77.29296
_cell_angle_beta   77.29296
_cell_angle_gamma  25.91387
_cell_volume       370.54104
_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 0.83263 0.83263 0.33424 1.00000
  Ce2 Ce 0.16737 0.16737 0.66576 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.83329 0.83329 0.83295 1.00000
  Ho3 Ho 0.16671 0.16671 0.16705 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.33136 0.33136 0.07880 1.00000
  Sb2 Sb 0.66452 0.66452 0.41221 1.00000
  Sb3 Sb 0.66864 0.66864 0.92120 1.00000
  Sb4 Sb 0.99838 0.99838 0.74459 1.00000
  Sb5 Sb 0.00162 0.00162 0.25541 1.00000
  Sb6 Sb 0.33548 0.33548 0.58779 1.00000
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