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CeSbH

Alexandria ALEX

Alex-ID: agm003608955 · Space group: I4/mmm (#139)

Basic Information

Formula
CeSbH
Alex-ID
agm003608955
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
135.01
ų
Cell a
4.3668
Å
Cell b
4.3669
Å
Cell c
7.7229
Å
α angle
73.59
°
β angle
73.59
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSbH
Ce
2.00 · 33.3%
Sb
2.00 · 33.3%
H
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2534
eV/atom
Formation energy
-0.5301
eV/atom
Corrected total energy
-29.7728
eV
Raw total energy
-29.7728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
13.6934
Total magnetisation
2.3835
μB

Additional Information

Prototype ID

ABC_696_spg139

Decomposition

CeSbH

Computed at

2022-03-07 05:09:51.127887

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: agm003608955).

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 agm003608955
data_agm003608955
_cell_length_a     4.36683
_cell_length_b     4.36695
_cell_length_c     7.72287
_cell_angle_alpha  73.59229
_cell_angle_beta   73.58927
_cell_angle_gamma  90.01110
_cell_volume       135.00672
_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 0.23854 0.17876 0.43986 1.00000
  Ce2 Ce 0.56989 0.51006 0.77716 1.00000
  Sb1 Sb 0.40421 0.84440 0.10851 1.00000
  Sb2 Sb 0.90421 0.34439 0.10851 1.00000
  H1 H 0.15418 0.59462 0.60844 1.00000
  H2 H 0.65430 0.09429 0.60849 1.00000
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