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CaAcSm2

Alexandria ALEX

Alex-ID: agm005706176 · Space group: P2_1/m (#11)

Basic Information

Formula
CaAcSm2
Alex-ID
agm005706176
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
310.45
ų
Cell a
3.7716
Å
Cell b
5.9526
Å
Cell c
13.9858
Å
α angle
90.00
°
β angle
98.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAcSm2
Ca
2.00 · 25.0%
Ac
2.00 · 25.0%
Sm
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0609
eV/atom
Formation energy
0.0609
eV/atom
Corrected total energy
-30.6279
eV
Raw total energy
-30.6279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1005_spg63

Decomposition

Ca Ac Sm

Computed at

2023-07-11 20:42:19.167668

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: agm005706176).

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 agm005706176
data_agm005706176
_cell_length_a     3.77160
_cell_length_b     5.95260
_cell_length_c     13.98580
_cell_angle_alpha  90.00084
_cell_angle_beta   98.61381
_cell_angle_gamma  89.99999
_cell_volume       310.45132
_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 0.23034 0.25000 0.41912 1.00000
  Ca2 Ca 0.76966 0.75000 0.58088 1.00000
  Ac1 Ac 0.67213 0.75000 0.30325 1.00000
  Ac2 Ac 0.32787 0.25000 0.69675 1.00000
  Sm1 Sm 0.58519 0.25000 0.15308 1.00000
  Sm2 Sm 0.41481 0.75000 0.84692 1.00000
  Sm3 Sm 0.04265 0.75000 0.07369 1.00000
  Sm4 Sm 0.95735 0.25000 0.92631 1.00000
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