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Ca2PtSe

Alexandria ALEX

Alex-ID: agm002810713 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Ca2PtSe
Alex-ID
agm002810713
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
230.83
ų
Cell a
7.4222
Å
Cell b
7.4222
Å
Cell c
6.7158
Å
α angle
56.45
°
β angle
56.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2PtSe
Ca
4.00 · 50.0%
Se
2.00 · 25.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4092
eV/atom
Formation energy
-1.0430
eV/atom
Corrected total energy
-35.5094
eV
Raw total energy
-35.5094
eV

Electronic Structure

Indirect band gap
1.4621
eV
Direct band gap
1.5167
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_33_spg122

Decomposition

Ca2Pt3 Ca3Pt2 CaSe

Computed at

2016-11-01 23:26:34

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: agm002810713).

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 agm002810713
data_agm002810713
_cell_length_a     7.42222
_cell_length_b     7.42222
_cell_length_c     6.71582
_cell_angle_alpha  56.45493
_cell_angle_beta   56.45493
_cell_angle_gamma  90.00000
_cell_volume       230.83392
_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 0.62900 0.12500 0.25000 1.00000
  Ca2 Ca 0.12100 0.62500 0.25000 1.00000
  Ca3 Ca 0.37500 0.37100 0.75000 1.00000
  Ca4 Ca 0.87500 0.87900 0.75000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
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