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Mn2Te2Pb

Alexandria ALEX

Alex-ID: agm005407979 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn2Te2Pb
Alex-ID
agm005407979
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
131.30
ų
Cell a
5.8397
Å
Cell b
5.8397
Å
Cell c
5.8397
Å
α angle
124.00
°
β angle
124.00
°
γ angle
83.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Te2Pb
Mn
2.00 · 40.0%
Te
2.00 · 40.0%
Pb
1.00 · 20.0%

Energy & Stability

Energy above hull
0.4482
eV/atom
Formation energy
0.2199
eV/atom
Corrected total energy
-27.2312
eV
Raw total energy
-27.2312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
3.0971
Total magnetisation
8.0447
μB

Additional Information

Prototype ID

AB2C2_40_spg139

Decomposition

MnTe2 TePb Mn

Computed at

2023-03-19 10:56:35.060185

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: agm005407979).

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 agm005407979
data_agm005407979
_cell_length_a     5.83974
_cell_length_b     5.83974
_cell_length_c     5.83974
_cell_angle_alpha  123.99822
_cell_angle_beta   123.99822
_cell_angle_gamma  83.20402
_cell_volume       131.29708
_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 0.66699 0.66699 0.00000 1.00000
  Mn2 Mn 0.33301 0.33301 0.00000 1.00000
  Te1 Te 0.25000 0.75000 0.50000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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