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Ca2Sm5AgPt2

Alexandria ALEX

Alex-ID: agm034609732 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ca2Sm5AgPt2
Alex-ID
agm034609732
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
584.95
ų
Cell a
12.2490
Å
Cell b
12.2490
Å
Cell c
3.8986
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Sm5AgPt2
Ca
4.00 · 20.0%
Sm
10.00 · 50.0%
Ag
2.00 · 10.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-0.5576
eV/atom
Corrected total energy
-96.4497
eV
Raw total energy
-96.4497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.1914
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Sm7Pt3 Sm3Pt Ca3Ag Ca5Ag3

Computed at

2025-01-30 21:05:25

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: agm034609732).

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 agm034609732
data_agm034609732
_cell_length_a     12.24904
_cell_length_b     12.24904
_cell_length_c     3.89865
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       584.94904
_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 0.68115 0.18115 0.00000 1.00000
  Ca2 Ca 0.31885 0.81885 0.00000 1.00000
  Ca3 Ca 0.81885 0.68115 0.00000 1.00000
  Ca4 Ca 0.18115 0.31885 0.00000 1.00000
  Sm1 Sm 0.56176 0.70496 0.50000 1.00000
  Sm2 Sm 0.43824 0.29504 0.50000 1.00000
  Sm3 Sm 0.29504 0.56176 0.50000 1.00000
  Sm4 Sm 0.93824 0.20496 0.50000 1.00000
  Sm5 Sm 0.70496 0.43824 0.50000 1.00000
  Sm6 Sm 0.06176 0.79504 0.50000 1.00000
  Sm7 Sm 0.20496 0.06176 0.50000 1.00000
  Sm8 Sm 0.79504 0.93824 0.50000 1.00000
  Sm9 Sm 0.50000 0.00000 0.50000 1.00000
  Sm10 Sm 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.13130 0.63130 0.00000 1.00000
  Pt2 Pt 0.86870 0.36870 0.00000 1.00000
  Pt3 Pt 0.36870 0.13130 0.00000 1.00000
  Pt4 Pt 0.63130 0.86870 0.00000 1.00000
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