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HoThCd4

Alexandria ALEX

Alex-ID: agm015473947 · Space group: Cmcm (#63)

Basic Information

Formula
HoThCd4
Alex-ID
agm015473947
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
301.15
ų
Cell a
9.3778
Å
Cell b
9.3778
Å
Cell c
5.0312
Å
α angle
90.00
°
β angle
90.00
°
γ angle
137.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoThCd4
Ho
2.00 · 16.7%
Th
2.00 · 16.7%
Cd
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-0.2237
eV/atom
Corrected total energy
-34.0752
eV
Raw total energy
-34.0752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
9.4985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_301_spg65

Decomposition

HoCd2 ThCd2

Computed at

2024-11-01 16:25:48.439156

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: agm015473947).

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 agm015473947
data_agm015473947
_cell_length_a     9.37782
_cell_length_b     9.37782
_cell_length_c     5.03125
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.10800
_cell_volume       301.15029
_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 0.37217 0.62783 0.75000 1.00000
  Ho2 Ho 0.62783 0.37217 0.25000 1.00000
  Th1 Th 0.87698 0.12302 0.75000 1.00000
  Th2 Th 0.12302 0.87698 0.25000 1.00000
  Cd1 Cd 0.21617 0.29972 0.25000 1.00000
  Cd2 Cd 0.04204 0.45871 0.25000 1.00000
  Cd3 Cd 0.29972 0.21617 0.75000 1.00000
  Cd4 Cd 0.45871 0.04204 0.75000 1.00000
  Cd5 Cd 0.78383 0.70028 0.75000 1.00000
  Cd6 Cd 0.70028 0.78383 0.25000 1.00000
  Cd7 Cd 0.95796 0.54129 0.75000 1.00000
  Cd8 Cd 0.54129 0.95796 0.25000 1.00000
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