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KMnTeHPdSe

Alexandria ALEX

Alex-ID: agm006359191 · Space group: P1 (#1)

Basic Information

Formula
KMnTeHPdSe
Alex-ID
agm006359191
Elements
6
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
132.08
ų
Cell a
4.1432
Å
Cell b
6.0273
Å
Cell c
5.4764
Å
α angle
75.17
°
β angle
91.23
°
γ angle
88.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMnTeHPdSe
K
1.00 · 16.7%
Mn
1.00 · 16.7%
Te
1.00 · 16.7%
H
1.00 · 16.7%
Pd
1.00 · 16.7%
Se
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1459
eV/atom
Formation energy
-0.3942
eV/atom
Corrected total energy
-27.7019
eV
Raw total energy
-27.7019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
2.2219
Total magnetisation
4.1064
μB

Additional Information

Prototype ID

ABCDEF_617_spg1

Decomposition

Te2Pd3 MnH2 Mn(TeH)2 K2MnSe2

Computed at

2024-05-09 22:31:08.872810

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: agm006359191).

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 agm006359191
data_agm006359191
_cell_length_a     4.14319
_cell_length_b     6.02726
_cell_length_c     5.47636
_cell_angle_alpha  75.16596
_cell_angle_beta   91.23371
_cell_angle_gamma  88.28766
_cell_volume       132.07899
_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
  K1 K 0.27627 0.42987 0.80744 1.00000
  Mn1 Mn 0.78629 0.80500 0.21939 1.00000
  Te1 Te 0.78749 0.31272 0.34370 1.00000
  H1 H 0.55173 0.77754 0.49731 1.00000
  Pd1 Pd 0.28705 0.00402 0.43026 1.00000
  Se1 Se 0.26649 0.89869 0.95695 1.00000
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