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Ca4Ac8Sm

Alexandria ALEX

Alex-ID: agm097656375 · Space group: Cm (#8)

Basic Information

Formula
Ca4Ac8Sm
Alex-ID
agm097656375
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
564.81
ų
Cell a
3.8794
Å
Cell b
13.2883
Å
Cell c
12.8941
Å
α angle
59.54
°
β angle
90.05
°
γ angle
98.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Ac8Sm
Ca
4.00 · 30.8%
Ac
8.00 · 61.5%
Sm
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
0.0582
eV/atom
Corrected total energy
-44.8426
eV
Raw total energy
-44.8426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.5842
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1642_spg8

Decomposition

Ca Ac Sm

Computed at

2025-06-02 15:06:47

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: agm097656375).

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 agm097656375
data_agm097656375
_cell_length_a     3.87945
_cell_length_b     13.28827
_cell_length_c     12.89414
_cell_angle_alpha  59.53961
_cell_angle_beta   90.04942
_cell_angle_gamma  98.35962
_cell_volume       564.80565
_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 0.01218 0.78973 0.20598 1.00000
  Ca2 Ca 0.91815 0.60841 0.87159 1.00000
  Ca3 Ca 0.84839 0.47376 0.46141 1.00000
  Ca4 Ca 0.08018 0.92585 0.59612 1.00000
  Ac1 Ac 0.25799 0.28389 0.08372 1.00000
  Ac2 Ac 0.38096 0.53359 0.17261 1.00000
  Ac3 Ac 0.44960 0.67243 0.56380 1.00000
  Ac4 Ac 0.19957 0.16913 0.69637 1.00000
  Ac5 Ac 0.61484 0.99401 0.29670 1.00000
  Ac6 Ac 0.73275 0.23358 0.38068 1.00000
  Ac7 Ac 0.80434 0.37854 0.78063 1.00000
  Ac8 Ac 0.54740 0.86147 0.89953 1.00000
  Sm1 Sm 0.65365 0.07561 0.99086 1.00000
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