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CeSb2H7

Alexandria ALEX

Alex-ID: agm006205290 · Space group: P1 (#1)

Basic Information

Formula
CeSb2H7
Alex-ID
agm006205290
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
123.53
ų
Cell a
6.2053
Å
Cell b
6.0274
Å
Cell c
4.0236
Å
α angle
99.08
°
β angle
73.37
°
γ angle
121.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSb2H7
H
7.00 · 70.0%
Sb
2.00 · 20.0%
Ce
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3138
eV/atom
Formation energy
0.0210
eV/atom
Corrected total energy
-36.6467
eV
Raw total energy
-36.6467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
5.9624
Total magnetisation
0.7043
μB

Additional Information

Prototype ID

AB2C7_726_spg2

Decomposition

SbH3 CeSb2 CeH3

Computed at

2024-02-01 13:08:56

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: agm006205290).

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 agm006205290
data_agm006205290
_cell_length_a     6.20528
_cell_length_b     6.02745
_cell_length_c     4.02358
_cell_angle_alpha  99.07677
_cell_angle_beta   73.36793
_cell_angle_gamma  121.04424
_cell_volume       123.53144
_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
  H1 H 0.13189 0.79686 0.28601 1.00000
  H2 H 0.84010 0.96565 0.63338 1.00000
  H3 H 0.41865 0.57455 0.77958 1.00000
  H4 H 0.16088 0.40338 0.38916 1.00000
  H5 H 0.28030 0.80339 0.69086 1.00000
  H6 H 0.64044 0.95524 0.23231 1.00000
  H7 H 0.78347 0.39342 0.54718 1.00000
  Sb1 Sb 0.30702 0.06610 0.99329 1.00000
  Sb2 Sb 0.70340 0.72010 0.95135 1.00000
  Ce1 Ce 0.96624 0.37871 0.96505 1.00000
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