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MgPtSe

Alexandria ALEX

Alex-ID: agm013220876 · Space group: P-1 (#2)

Basic Information

Formula
MgPtSe
Alex-ID
agm013220876
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
374.47
ų
Cell a
3.7040
Å
Cell b
8.0172
Å
Cell c
12.8265
Å
α angle
83.71
°
β angle
81.57
°
γ angle
89.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgPtSe
Mg
6.00 · 33.3%
Pt
6.00 · 33.3%
Se
6.00 · 33.3%

Energy & Stability

Energy above hull
0.2910
eV/atom
Formation energy
-0.5788
eV/atom
Corrected total energy
-77.4583
eV
Raw total energy
-77.4583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
6.1066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_13957_spg2

Decomposition

MgPt3 Pt5Se4 MgSe

Computed at

2024-05-29 20:46:47.647731

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: agm013220876).

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 agm013220876
data_agm013220876
_cell_length_a     3.70396
_cell_length_b     8.01720
_cell_length_c     12.82647
_cell_angle_alpha  83.70742
_cell_angle_beta   81.57163
_cell_angle_gamma  89.87762
_cell_volume       374.46520
_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
  Mg1 Mg 0.06645 0.88682 0.86267 1.00000
  Mg2 Mg 0.19535 0.67724 0.60938 1.00000
  Mg3 Mg 0.94078 0.54747 0.11829 1.00000
  Mg4 Mg 0.80465 0.32276 0.39062 1.00000
  Mg5 Mg 0.05922 0.45253 0.88171 1.00000
  Mg6 Mg 0.93355 0.11318 0.13733 1.00000
  Pt1 Pt 0.48465 0.32144 0.03548 1.00000
  Pt2 Pt 0.87161 0.80894 0.25793 1.00000
  Pt3 Pt 0.76818 0.61662 0.46378 1.00000
  Pt4 Pt 0.51535 0.67856 0.96452 1.00000
  Pt5 Pt 0.23182 0.38338 0.53622 1.00000
  Pt6 Pt 0.12839 0.19106 0.74207 1.00000
  Se1 Se 0.69838 0.16366 0.60436 1.00000
  Se2 Se 0.38066 0.32127 0.23959 1.00000
  Se3 Se 0.61934 0.67873 0.76041 1.00000
  Se4 Se 0.55910 0.15932 0.87835 1.00000
  Se5 Se 0.30162 0.83634 0.39564 1.00000
  Se6 Se 0.44090 0.84068 0.12165 1.00000
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