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CaAc4Sm3

Alexandria ALEX

Alex-ID: agm006046751 · Space group: C2/m (#12)

Basic Information

Formula
CaAc4Sm3
Alex-ID
agm006046751
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.94
ų
Cell a
6.2948
Å
Cell b
6.4708
Å
Cell c
9.2512
Å
α angle
112.40
°
β angle
109.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAc4Sm3
Ca
1.00 · 12.5%
Ac
4.00 · 50.0%
Sm
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1325
eV/atom
Formation energy
0.1325
eV/atom
Corrected total energy
-31.5460
eV
Raw total energy
-31.5460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_366_spg12

Decomposition

Ca Ac Sm

Computed at

2023-09-15 16:48:59.020577

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: agm006046751).

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 agm006046751
data_agm006046751
_cell_length_a     6.29480
_cell_length_b     6.47084
_cell_length_c     9.25119
_cell_angle_alpha  112.40402
_cell_angle_beta   109.89002
_cell_angle_gamma  90.00001
_cell_volume       323.93601
_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 0.50000 0.00000 0.00000 1.00000
  Ac1 Ac 0.75744 0.31385 0.51488 1.00000
  Ac2 Ac 0.24256 0.68615 0.48512 1.00000
  Ac3 Ac 0.37163 0.33261 0.74325 1.00000
  Ac4 Ac 0.62837 0.66739 0.25675 1.00000
  Sm1 Sm 0.00000 0.50000 0.00000 1.00000
  Sm2 Sm 0.87641 0.92088 0.75282 1.00000
  Sm3 Sm 0.12359 0.07912 0.24718 1.00000
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