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Ce2Sm2Bi2H

Alexandria ALEX

Alex-ID: agm006448898 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce2Sm2Bi2H
Alex-ID
agm006448898
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
193.59
ų
Cell a
9.5055
Å
Cell b
9.5055
Å
Cell c
9.5055
Å
α angle
151.62
°
β angle
151.62
°
γ angle
40.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Sm2Bi2H
Ce
2.00 · 28.6%
Sm
2.00 · 28.6%
Bi
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1152
eV/atom
Formation energy
-0.5825
eV/atom
Corrected total energy
-36.3943
eV
Raw total energy
-36.3943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.2413
Total magnetisation
3.3645
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

CeSmBi SmH2 CeBi

Computed at

2024-03-01 04:57:56.228118

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: agm006448898).

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 agm006448898
data_agm006448898
_cell_length_a     9.50547
_cell_length_b     9.50547
_cell_length_c     9.50547
_cell_angle_alpha  151.62398
_cell_angle_beta   151.62398
_cell_angle_gamma  40.56267
_cell_volume       193.59169
_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 0.17904 0.17904 0.00000 1.00000
  Ce2 Ce 0.82096 0.82096 0.00000 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Bi1 Bi 0.36440 0.36440 0.00000 1.00000
  Bi2 Bi 0.63560 0.63560 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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