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Cr2PtSe

Alexandria ALEX

Alex-ID: agm002819983 · Space group: I-42d (#122)

Basic Information

Formula
Cr2PtSe
Alex-ID
agm002819983
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
132.48
ų
Cell a
6.9143
Å
Cell b
6.9143
Å
Cell c
5.6199
Å
α angle
52.04
°
β angle
52.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2PtSe
Cr
4.00 · 50.0%
Se
2.00 · 25.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6081
eV/atom
Formation energy
0.2694
eV/atom
Corrected total energy
-55.4957
eV
Raw total energy
-55.4957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
4.9916
Total magnetisation
12.1444
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Cr2Se3 Cr5Pt3 Cr3Pt5

Computed at

2017-01-17 11:55:13

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: agm002819983).

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 agm002819983
data_agm002819983
_cell_length_a     6.91427
_cell_length_b     6.91427
_cell_length_c     5.61986
_cell_angle_alpha  52.03621
_cell_angle_beta   52.03621
_cell_angle_gamma  90.00000
_cell_volume       132.48081
_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
  Cr1 Cr 0.60919 0.12500 0.25000 1.00000
  Cr2 Cr 0.14081 0.62500 0.25000 1.00000
  Cr3 Cr 0.37500 0.39081 0.75000 1.00000
  Cr4 Cr 0.87500 0.85919 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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