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Ca2Ce5Sb3H2

Alexandria ALEX

Alex-ID: agm006397104 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2Ce5Sb3H2
Alex-ID
agm006397104
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
291.69
ų
Cell a
14.0032
Å
Cell b
14.0032
Å
Cell c
14.0032
Å
α angle
160.97
°
β angle
160.97
°
γ angle
27.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ce5Sb3H2
Ca
2.00 · 16.7%
Ce
5.00 · 41.7%
Sb
3.00 · 25.0%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-0.7228
eV/atom
Corrected total energy
-61.1934
eV
Raw total energy
-61.1934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
19.0072
Total magnetisation
3.1005
μB

Additional Information

Prototype ID

A2B2C3D5_12_spg139

Decomposition

Ce4Sb2H Ce3Sb Ca2SbH CeH2

Computed at

2024-03-04 02:31:19.333190

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: agm006397104).

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 agm006397104
data_agm006397104
_cell_length_a     14.00324
_cell_length_b     14.00324
_cell_length_c     14.00324
_cell_angle_alpha  160.97458
_cell_angle_beta   160.97458
_cell_angle_gamma  27.03260
_cell_volume       291.68661
_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
  Ca1 Ca 0.70239 0.70239 0.00000 1.00000
  Ca2 Ca 0.29761 0.29761 0.00000 1.00000
  Ce1 Ce 0.59039 0.09039 0.50000 1.00000
  Ce2 Ce 0.40961 0.90961 0.50000 1.00000
  Ce3 Ce 0.09039 0.59039 0.50000 1.00000
  Ce4 Ce 0.90961 0.40961 0.50000 1.00000
  Ce5 Ce 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.17911 0.17911 0.00000 1.00000
  Sb2 Sb 0.82089 0.82089 0.00000 1.00000
  Sb3 Sb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.38555 0.38555 0.00000 1.00000
  H2 H 0.61445 0.61445 0.00000 1.00000
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