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Pa6MnTe2

Alexandria ALEX

Alex-ID: agm097712480 · Space group: P4/mmm (#123)

Basic Information

Formula
Pa6MnTe2
Alex-ID
agm097712480
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
218.56
ų
Cell a
4.8008
Å
Cell b
4.8008
Å
Cell c
9.4826
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa6MnTe2
Pa
6.00 · 66.7%
Mn
1.00 · 11.1%
Te
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1390
eV/atom
Formation energy
-0.2088
eV/atom
Corrected total energy
-74.3239
eV
Raw total energy
-74.3239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7573
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_587_spg99

Decomposition

Pa7Te PaMn PaTe2

Computed at

2025-04-07 01:52:47

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: agm097712480).

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 agm097712480
data_agm097712480
_cell_length_a     4.80085
_cell_length_b     4.80085
_cell_length_c     9.48264
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.55718
_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
  Pa1 Pa 0.00000 0.00000 0.78918 1.00000
  Pa2 Pa 0.00000 0.00000 0.21082 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  Pa4 Pa 0.00000 0.50000 0.00000 1.00000
  Pa5 Pa 0.50000 0.00000 0.50000 1.00000
  Pa6 Pa 0.50000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.50000 0.50000 0.75604 1.00000
  Te2 Te 0.50000 0.50000 0.24396 1.00000
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