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MgTePt

Alexandria ALEX

Alex-ID: agm003102003 · Space group: Cm (#8)

Basic Information

Formula
MgTePt
Alex-ID
agm003102003
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
138.38
ų
Cell a
4.7826
Å
Cell b
4.7821
Å
Cell c
6.2364
Å
α angle
87.15
°
β angle
92.98
°
γ angle
76.77
°

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
0.2307
eV/atom
Formation energy
-0.4738
eV/atom
Corrected total energy
-24.4917
eV
Raw total energy
-24.4917
eV

Electronic Structure

Indirect band gap
0.2271
eV
Direct band gap
0.7268
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1212_spg39

Decomposition

MgTe Te2Pt MgPt

Computed at

2015-04-10 17:23:26

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: agm003102003).

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 agm003102003
data_agm003102003
_cell_length_a     4.78262
_cell_length_b     4.78211
_cell_length_c     6.23642
_cell_angle_alpha  87.15327
_cell_angle_beta   92.98016
_cell_angle_gamma  76.77113
_cell_volume       138.38196
_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 0.35775 0.71166 0.24125 1.00000
  Mg2 Mg 0.78284 0.28775 0.73522 1.00000
  Te1 Te 0.83612 0.23349 0.21760 1.00000
  Te2 Te 0.26857 0.80267 0.76666 1.00000
  Pt1 Pt 0.90055 0.67429 0.45476 1.00000
  Pt2 Pt 0.39579 0.16974 0.45439 1.00000
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