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CeSm7Ga4

Alexandria ALEX

Alex-ID: agm003667065 · Space group: C2/m (#12)

Basic Information

Formula
CeSm7Ga4
Alex-ID
agm003667065
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
331.93
ų
Cell a
5.5113
Å
Cell b
9.1704
Å
Cell c
7.4731
Å
α angle
76.84
°
β angle
68.36
°
γ angle
72.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm7Ga4
Ce
1.00 · 8.3%
Sm
7.00 · 58.3%
Ga
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2246
eV/atom
Formation energy
-0.1917
eV/atom
Corrected total energy
-53.4167
eV
Raw total energy
-53.4167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
13.5417
Total magnetisation
1.0751
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Sm3Ga2 Ce Sm

Computed at

2022-04-08 23:01:16.612966

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: agm003667065).

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 agm003667065
data_agm003667065
_cell_length_a     5.51126
_cell_length_b     9.17043
_cell_length_c     7.47306
_cell_angle_alpha  76.83556
_cell_angle_beta   68.36197
_cell_angle_gamma  72.51292
_cell_volume       331.92689
_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 0.00000 0.00000 1.00000
  Sm1 Sm 0.79409 0.88127 0.53056 1.00000
  Sm2 Sm 0.20591 0.11873 0.46944 1.00000
  Sm3 Sm 0.06584 0.60935 0.25897 1.00000
  Sm4 Sm 0.93416 0.39065 0.74103 1.00000
  Sm5 Sm 0.29186 0.64979 0.76650 1.00000
  Sm6 Sm 0.50000 0.00000 0.00000 1.00000
  Sm7 Sm 0.70814 0.35021 0.23350 1.00000
  Ga1 Ga 0.55392 0.24285 0.64931 1.00000
  Ga2 Ga 0.44608 0.75715 0.35069 1.00000
  Ga3 Ga 0.67753 0.66923 0.97571 1.00000
  Ga4 Ga 0.32247 0.33077 0.02429 1.00000
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