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Mn2Te5Pd12

Alexandria ALEX

Alex-ID: agm003370284 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Te5Pd12
Alex-ID
agm003370284
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
346.38
ų
Cell a
7.5241
Å
Cell b
7.6778
Å
Cell c
7.5210
Å
α angle
110.65
°
β angle
90.00
°
γ angle
119.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Te5Pd12
Mn
2.00 · 10.5%
Te
5.00 · 26.3%
Pd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1207
eV/atom
Formation energy
-0.2119
eV/atom
Corrected total energy
-100.3880
eV
Raw total energy
-100.3880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
9.3206
Total magnetisation
8.9570
μB

Additional Information

Prototype ID

A2B5C12_92_spg12

Decomposition

MnTePd5 Te2Pd3 MnPd2

Computed at

2022-02-07 07:40:19.822972

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: agm003370284).

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 agm003370284
data_agm003370284
_cell_length_a     7.52406
_cell_length_b     7.67779
_cell_length_c     7.52096
_cell_angle_alpha  110.64511
_cell_angle_beta   90.00000
_cell_angle_gamma  119.33983
_cell_volume       346.38089
_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 0.69140 1.00000 1.00000 1.00000
  Mn2 Mn 0.30860 0.00000 0.00000 1.00000
  Te1 Te 0.31144 0.62288 0.72919 1.00000
  Te2 Te 0.26249 0.52498 0.19505 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Te4 Te 0.73751 0.47502 0.80495 1.00000
  Te5 Te 0.68856 0.37712 0.27081 1.00000
  Pd1 Pd 0.06265 0.12531 0.19618 1.00000
  Pd2 Pd 0.04339 0.71559 0.13314 1.00000
  Pd3 Pd 0.67220 0.71559 0.13314 1.00000
  Pd4 Pd 0.12019 0.71658 0.50550 1.00000
  Pd5 Pd 0.59640 0.71658 0.50550 1.00000
  Pd6 Pd 0.52296 0.04592 0.70926 1.00000
  Pd7 Pd 0.47704 0.95408 0.29074 1.00000
  Pd8 Pd 0.87981 0.28342 0.49450 1.00000
  Pd9 Pd 0.40360 0.28342 0.49450 1.00000
  Pd10 Pd 0.95661 0.28441 0.86686 1.00000
  Pd11 Pd 0.32780 0.28441 0.86686 1.00000
  Pd12 Pd 0.93735 0.87469 0.80382 1.00000
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