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CeScSbH

Alexandria ALEX

Alex-ID: agm007477435 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
CeScSbH
Alex-ID
agm007477435
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
163.76
ų
Cell a
4.3240
Å
Cell b
4.3240
Å
Cell c
8.7588
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeScSbH
Ce
2.00 · 25.0%
Sc
2.00 · 25.0%
Sb
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-0.7980
eV/atom
Corrected total energy
-45.6392
eV
Raw total energy
-45.6392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9571
Total magnetisation
2.5192
μB

Additional Information

Prototype ID

ABCD_1467_spg129

Decomposition

Ce4Sb3 Ce2Sb Sc5Sb3 ScH2

Computed at

2024-05-09 22:06:17.362940

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: agm007477435).

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 agm007477435
data_agm007477435
_cell_length_a     4.32398
_cell_length_b     4.32398
_cell_length_c     8.75877
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       163.76135
_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 0.00000 0.50000 0.86878 1.00000
  Ce2 Ce 0.50000 0.00000 0.13122 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.73365 1.00000
  Sb2 Sb 0.00000 0.50000 0.26635 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.00000 1.00000
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