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MnTe6Pd5

Alexandria ALEX

Alex-ID: agm003676944 · Space group: C2/m (#12)

Basic Information

Formula
MnTe6Pd5
Alex-ID
agm003676944
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.13
ų
Cell a
6.9161
Å
Cell b
6.8822
Å
Cell c
6.8229
Å
α angle
59.71
°
β angle
80.54
°
γ angle
70.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnTe6Pd5
Mn
1.00 · 8.3%
Te
6.00 · 50.0%
Pd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1064
eV/atom
Formation energy
-0.2305
eV/atom
Corrected total energy
-56.7503
eV
Raw total energy
-56.7503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
7.7928
Total magnetisation
3.8539
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

Te2Pd3 Te2Pd MnTe2

Computed at

2022-04-10 00:08:33.784311

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: agm003676944).

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 agm003676944
data_agm003676944
_cell_length_a     6.91612
_cell_length_b     6.88215
_cell_length_c     6.82294
_cell_angle_alpha  59.71253
_cell_angle_beta   80.54310
_cell_angle_gamma  70.98691
_cell_volume       265.13062
_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 0.00000 1.00000
  Te1 Te 0.75196 0.08361 0.33547 1.00000
  Te2 Te 0.24804 0.58092 0.33547 1.00000
  Te3 Te 0.25697 0.25116 0.00000 1.00000
  Te4 Te 0.74303 0.74884 1.00000 1.00000
  Te5 Te 0.75196 0.41908 0.66453 1.00000
  Te6 Te 0.24804 0.91639 0.66453 1.00000
  Pd1 Pd 0.50000 0.16684 0.66632 1.00000
  Pd2 Pd 0.00000 0.33432 0.33136 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
  Pd4 Pd 1.00000 0.66568 0.66864 1.00000
  Pd5 Pd 0.50000 0.83316 0.33368 1.00000
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