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MgCr2PtCl

Alexandria ALEX

Alex-ID: agm001476891 · Space group: P4/mmm (#123)

Basic Information

Formula
MgCr2PtCl
Alex-ID
agm001476891
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
122.84
ų
Cell a
4.9086
Å
Cell b
5.0985
Å
Cell c
4.9086
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCr2PtCl
Cr
2.00 · 40.0%
Mg
1.00 · 20.0%
Pt
1.00 · 20.0%
Cl
1.00 · 20.0%

Energy & Stability

Energy above hull
1.1944
eV/atom
Formation energy
0.2978
eV/atom
Corrected total energy
-26.6941
eV
Raw total energy
-26.6941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5012
Total magnetisation
8.2234
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Cr5Pt3 MgPt MgCl2 Cr

Computed at

2016-10-10 04:04:19

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: agm001476891).

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 agm001476891
data_agm001476891
_cell_length_a     4.90857
_cell_length_b     5.09845
_cell_length_c     4.90857
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       122.84255
_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 0.00000 0.00000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.50000 0.50000 0.50000 1.00000
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