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Mn(Te3Pt)2

Alexandria ALEX

Alex-ID: agm005689514 · Space group: C2/m (#12)

Basic Information

Formula
Mn(Te3Pt)2
Alex-ID
agm005689514
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.26
ų
Cell a
4.0006
Å
Cell b
6.5270
Å
Cell c
11.1966
Å
α angle
113.24
°
β angle
90.00
°
γ angle
107.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(Te3Pt)2
Mn
1.00 · 11.1%
Te
6.00 · 66.7%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
-0.2961
eV/atom
Corrected total energy
-42.8608
eV
Raw total energy
-42.8608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0396
eV
DOS at Fermi level
2.9024
Total magnetisation
3.1161
μB

Additional Information

Prototype ID

AB2C6_990_spg12

Decomposition

MnTe2 Te2Pt

Computed at

2023-07-08 18:25:33.297035

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: agm005689514).

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 agm005689514
data_agm005689514
_cell_length_a     4.00057
_cell_length_b     6.52702
_cell_length_c     11.19664
_cell_angle_alpha  113.24159
_cell_angle_beta   90.00001
_cell_angle_gamma  107.84614
_cell_volume       253.25629
_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
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.00445 0.00891 0.74280 1.00000
  Te2 Te 0.67378 0.34757 0.07705 1.00000
  Te3 Te 0.32622 0.65243 0.92295 1.00000
  Te4 Te 0.66180 0.32360 0.58736 1.00000
  Te5 Te 0.33820 0.67640 0.41264 1.00000
  Te6 Te 0.99555 0.99109 0.25720 1.00000
  Pt1 Pt 0.66639 0.33278 0.83284 1.00000
  Pt2 Pt 0.33361 0.66722 0.16716 1.00000
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