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CeCdSbH

Alexandria ALEX

Alex-ID: agm007486178 · Space group: P4/nmm (#129)

Basic Information

Formula
CeCdSbH
Alex-ID
agm007486178
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
169.78
ų
Cell a
4.2469
Å
Cell b
4.2469
Å
Cell c
9.4134
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCdSbH
Ce
2.00 · 25.0%
Cd
2.00 · 25.0%
Sb
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0741
eV/atom
Formation energy
-0.5135
eV/atom
Corrected total energy
-32.5472
eV
Raw total energy
-32.5472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0247
eV
DOS at Fermi level
10.8349
Total magnetisation
1.1097
μB

Additional Information

Prototype ID

ABCD_1467_spg129

Decomposition

CeSbH Cd

Computed at

2024-04-22 09:53:38.921619

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: agm007486178).

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 agm007486178
data_agm007486178
_cell_length_a     4.24688
_cell_length_b     4.24688
_cell_length_c     9.41338
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.77995
_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 0.50000 0.00000 0.62768 1.00000
  Ce2 Ce 0.00000 0.50000 0.37232 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.50000 0.73608 1.00000
  Sb2 Sb 0.50000 0.00000 0.26392 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  H2 H 0.50000 0.50000 0.50000 1.00000
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