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CaSmPt

Alexandria ALEX

Alex-ID: agm005643870 · Space group: P-62m (#189)

Basic Information

Formula
CaSmPt
Alex-ID
agm005643870
Elements
3
Sites
18
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
478.79
ų
Cell a
7.7322
Å
Cell b
9.0019
Å
Cell c
9.0019
Å
α angle
62.00
°
β angle
64.57
°
γ angle
64.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSmPt
Ca
6.00 · 33.3%
Sm
6.00 · 33.3%
Pt
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
-0.7624
eV/atom
Corrected total energy
-90.6052
eV
Raw total energy
-90.6052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.4140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

Ca5Pt2 Sm5Pt3

Computed at

2023-06-17 02:31:37.634171

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: agm005643870).

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 agm005643870
data_agm005643870
_cell_length_a     7.73218
_cell_length_b     9.00192
_cell_length_c     9.00192
_cell_angle_alpha  62.00197
_cell_angle_beta   64.56581
_cell_angle_gamma  64.56582
_cell_volume       478.78788
_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 0.16599 0.04312 0.54312 1.00000
  Ca2 Ca 0.75223 0.95688 0.45688 1.00000
  Ca3 Ca 0.33990 0.75008 0.25008 1.00000
  Ca4 Ca 0.34006 0.24992 0.74992 1.00000
  Ca5 Ca 0.75332 0.45659 0.95659 1.00000
  Ca6 Ca 0.16651 0.54341 0.04341 1.00000
  Sm1 Sm 0.00948 1.00000 1.00000 1.00000
  Sm2 Sm 0.00948 0.50000 0.50000 1.00000
  Sm3 Sm 0.75384 0.37163 0.37127 1.00000
  Sm4 Sm 0.49674 0.62837 0.62873 1.00000
  Sm5 Sm 0.49674 0.12873 0.12837 1.00000
  Sm6 Sm 0.75384 0.87127 0.87163 1.00000
  Pt1 Pt 0.75320 0.24989 0.74989 1.00000
  Pt2 Pt 0.75297 0.75011 0.25011 1.00000
  Pt3 Pt 0.08755 0.16644 0.16610 1.00000
  Pt4 Pt 0.42010 0.83356 0.83390 1.00000
  Pt5 Pt 0.42010 0.33390 0.33356 1.00000
  Pt6 Pt 0.08755 0.66610 0.66644 1.00000
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