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Cs2MgPt

Alexandria ALEX

Alex-ID: agm005496835 · Space group: I-42d (#122)

Basic Information

Formula
Cs2MgPt
Alex-ID
agm005496835
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
437.38
ų
Cell a
9.6202
Å
Cell b
9.6202
Å
Cell c
9.6202
Å
α angle
94.00
°
β angle
94.00
°
γ angle
149.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2MgPt
Cs
4.00 · 50.0%
Mg
2.00 · 25.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3838
eV/atom
Formation energy
-0.0427
eV/atom
Corrected total energy
-19.1327
eV
Raw total energy
-19.1327
eV

Electronic Structure

Indirect band gap
0.0355
eV
Direct band gap
0.0484
eV
DOS at Fermi level
2.9133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

MgPt Cs

Computed at

2023-03-19 01:45:37.358241

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: agm005496835).

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 agm005496835
data_agm005496835
_cell_length_a     9.62017
_cell_length_b     9.62017
_cell_length_c     9.62017
_cell_angle_alpha  93.99768
_cell_angle_beta   93.99768
_cell_angle_gamma  149.38042
_cell_volume       437.38078
_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
  Cs1 Cs 0.62500 0.95013 0.82513 1.00000
  Cs2 Cs 0.12500 0.79987 0.17487 1.00000
  Cs3 Cs 0.04987 0.87500 0.67487 1.00000
  Cs4 Cs 0.20013 0.37500 0.32513 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.25000 0.75000 0.50000 1.00000
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