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Ce4Sm12Mo

Alexandria ALEX

Alex-ID: agm099604644 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ce4Sm12Mo
Alex-ID
agm099604644
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
563.97
ų
Cell a
10.3278
Å
Cell b
10.3278
Å
Cell c
5.2874
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Sm12Mo
Ce
4.00 · 23.5%
Sm
12.00 · 70.6%
Mo
1.00 · 5.9%

Energy & Stability

Energy above hull
0.2115
eV/atom
Formation energy
0.2115
eV/atom
Corrected total energy
-87.6529
eV
Raw total energy
-87.6529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
41.5730
Total magnetisation
5.0747
μB

Additional Information

Prototype ID

AB4C12_714_spg123

Decomposition

Ce Sm Mo

Computed at

2025-04-16 11:06:36

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: agm099604644).

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 agm099604644
data_agm099604644
_cell_length_a     10.32777
_cell_length_b     10.32777
_cell_length_c     5.28744
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       563.97271
_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 0.25000 0.25000 0.00000 1.00000
  Ce2 Ce 0.75000 0.25000 0.00000 1.00000
  Ce3 Ce 0.25000 0.75000 0.00000 1.00000
  Ce4 Ce 0.75000 0.75000 0.00000 1.00000
  Sm1 Sm 0.50000 0.22874 0.50000 1.00000
  Sm2 Sm 0.00000 0.24506 0.50000 1.00000
  Sm3 Sm 0.50000 0.77126 0.50000 1.00000
  Sm4 Sm 0.00000 0.75494 0.50000 1.00000
  Sm5 Sm 0.22874 0.50000 0.50000 1.00000
  Sm6 Sm 0.77126 0.50000 0.50000 1.00000
  Sm7 Sm 0.24506 0.00000 0.50000 1.00000
  Sm8 Sm 0.75494 0.00000 0.50000 1.00000
  Sm9 Sm 0.50000 0.50000 0.00000 1.00000
  Sm10 Sm 0.00000 0.50000 0.00000 1.00000
  Sm11 Sm 0.50000 0.00000 0.00000 1.00000
  Sm12 Sm 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
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