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MgTePt

Alexandria ALEX

Alex-ID: agm003102001 · Space group: P1 (#1)

Basic Information

Formula
MgTePt
Alex-ID
agm003102001
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
136.66
ų
Cell a
5.0064
Å
Cell b
4.4500
Å
Cell c
6.5434
Å
α angle
95.76
°
β angle
78.04
°
γ angle
106.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTePt
Mg
2.00 · 33.3%
Te
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2655
eV/atom
Formation energy
-0.4390
eV/atom
Corrected total energy
-24.2828
eV
Raw total energy
-24.2828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1255
eV
DOS at Fermi level
1.2901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_629_spg2

Decomposition

MgTe Te2Pt MgPt

Computed at

2015-04-10 17:14:41

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: agm003102001).

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 agm003102001
data_agm003102001
_cell_length_a     5.00640
_cell_length_b     4.44996
_cell_length_c     6.54335
_cell_angle_alpha  95.76097
_cell_angle_beta   78.03580
_cell_angle_gamma  106.41838
_cell_volume       136.65717
_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 0.32557 0.83780 0.68277 1.00000
  Mg2 Mg 0.90089 0.19672 0.83188 1.00000
  Te1 Te 0.78630 0.11310 0.33347 1.00000
  Te2 Te 0.44425 0.46296 0.98200 1.00000
  Pt1 Pt 0.80439 0.65857 0.59237 1.00000
  Pt2 Pt 0.28023 0.28221 0.45710 1.00000
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