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MgTePt

Alexandria ALEX

Alex-ID: agm003102017 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
MgTePt
Alex-ID
agm003102017
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
143.03
ų
Cell a
4.5127
Å
Cell b
4.5079
Å
Cell c
9.6494
Å
α angle
90.03
°
β angle
62.07
°
γ angle
60.04
°

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
0.1198
eV/atom
Formation energy
-0.5847
eV/atom
Corrected total energy
-25.1571
eV
Raw total energy
-25.1571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
1.8373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2423_spg160

Decomposition

MgTe Te2Pt MgPt

Computed at

2023-03-26 06:17:58.869229

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: agm003102017).

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 agm003102017
data_agm003102017
_cell_length_a     4.51266
_cell_length_b     4.50793
_cell_length_c     9.64939
_cell_angle_alpha  90.02909
_cell_angle_beta   62.06858
_cell_angle_gamma  60.04044
_cell_volume       143.03444
_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 0.42896 0.81209 0.54655 1.00000
  Mg2 Mg 0.37906 0.33687 0.33299 1.00000
  Te1 Te 0.31734 0.86762 0.12975 1.00000
  Te2 Te 0.49041 0.28181 0.74992 1.00000
  Pt1 Pt 0.86614 0.59335 0.21757 1.00000
  Pt2 Pt 0.94162 0.55609 0.66211 1.00000
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