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Ce2Ho(ThSb2)3

Alexandria ALEX

Alex-ID: agm034168171 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Ho(ThSb2)3
Alex-ID
agm034168171
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.29
ų
Cell a
10.0334
Å
Cell b
10.0334
Å
Cell c
8.9720
Å
α angle
76.86
°
β angle
103.14
°
γ angle
154.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Ho(ThSb2)3
Ce
2.00 · 16.7%
Ho
1.00 · 8.3%
Th
3.00 · 25.0%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.9985
eV/atom
Corrected total energy
-75.4300
eV
Raw total energy
-75.4300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
17.0142
Total magnetisation
1.9048
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

CeTh2Sb3 Ho3ThSb4 CeThSb2

Computed at

2025-01-06 23:27:46

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: agm034168171).

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 agm034168171
data_agm034168171
_cell_length_a     10.03340
_cell_length_b     10.03340
_cell_length_c     8.97205
_cell_angle_alpha  76.86275
_cell_angle_beta   103.13725
_cell_angle_gamma  154.19842
_cell_volume       382.29041
_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 0.83188 0.16812 0.16475 1.00000
  Ce2 Ce 0.16812 0.83188 0.83525 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.16549 0.83451 0.33292 1.00000
  Th3 Th 0.83451 0.16549 0.66708 1.00000
  Sb1 Sb 0.66366 0.33634 0.08144 1.00000
  Sb2 Sb 0.66691 0.33309 0.58549 1.00000
  Sb3 Sb 0.33634 0.66366 0.91856 1.00000
  Sb4 Sb 0.00152 0.99848 0.75734 1.00000
  Sb5 Sb 0.99848 0.00152 0.24266 1.00000
  Sb6 Sb 0.33309 0.66691 0.41451 1.00000
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