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Ca5Sm4

Alexandria ALEX

Alex-ID: agm009354403 · Space group: C2/m (#12)

Basic Information

Formula
Ca5Sm4
Alex-ID
agm009354403
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.05
ų
Cell a
6.4629
Å
Cell b
6.4629
Å
Cell c
11.0620
Å
α angle
73.53
°
β angle
73.53
°
γ angle
49.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Sm4
Ca
5.00 · 55.6%
Sm
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1398
eV/atom
Formation energy
0.1398
eV/atom
Corrected total energy
-27.6460
eV
Raw total energy
-27.6460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
17.0576
Total magnetisation
0.8172
μB

Additional Information

Prototype ID

A4B5_7_spg12

Decomposition

Sm Ca

Computed at

2024-06-24 11:42:15.111634

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: agm009354403).

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 agm009354403
data_agm009354403
_cell_length_a     6.46286
_cell_length_b     6.46286
_cell_length_c     11.06204
_cell_angle_alpha  73.53237
_cell_angle_beta   73.53237
_cell_angle_gamma  49.97070
_cell_volume       336.04839
_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 0.66762 0.66762 0.27682 1.00000
  Ca2 Ca 0.33238 0.33238 0.72318 1.00000
  Ca3 Ca 0.99926 0.99926 0.16557 1.00000
  Ca4 Ca 0.00074 0.00074 0.83443 1.00000
  Ca5 Ca 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.67629 0.67629 0.60690 1.00000
  Sm2 Sm 0.32371 0.32371 0.39310 1.00000
  Sm3 Sm 0.66480 0.66480 0.94446 1.00000
  Sm4 Sm 0.33520 0.33520 0.05554 1.00000
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