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Ho3TePSe

Alexandria ALEX

Alex-ID: agm005028752 · Space group: C2/c (#15)

Basic Information

Formula
Ho3TePSe
Alex-ID
agm005028752
Elements
4
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
323.37
ų
Cell a
6.7998
Å
Cell b
6.9013
Å
Cell c
8.0054
Å
α angle
64.47
°
β angle
82.57
°
γ angle
72.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3TePSe
Ho
6.00 · 50.0%
Te
2.00 · 16.7%
P
2.00 · 16.7%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2845
eV/atom
Formation energy
-1.3438
eV/atom
Corrected total energy
-67.6806
eV
Raw total energy
-67.6806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
9.1998
Total magnetisation
-0.0021
μB

Additional Information

Prototype ID

ABCD3_387_spg15

Decomposition

Ho2TeP Ho2TeSe Ho3PSe2

Computed at

2022-07-07 05:18:42.645543

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: agm005028752).

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 agm005028752
data_agm005028752
_cell_length_a     6.79985
_cell_length_b     6.90125
_cell_length_c     8.00544
_cell_angle_alpha  64.46671
_cell_angle_beta   82.57008
_cell_angle_gamma  72.54202
_cell_volume       323.37009
_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
  Ho1 Ho 0.49787 0.83463 0.86306 1.00000
  Ho2 Ho 0.00213 0.30232 0.86306 1.00000
  Ho3 Ho 0.75000 0.24513 0.50975 1.00000
  Ho4 Ho 0.50213 0.16537 0.13694 1.00000
  Ho5 Ho 0.99787 0.69768 0.13694 1.00000
  Ho6 Ho 0.25000 0.75487 0.49025 1.00000
  Te1 Te 0.25000 0.25150 0.49701 1.00000
  Te2 Te 0.75000 0.74850 0.50299 1.00000
  P1 P 0.75000 0.06187 0.87627 1.00000
  P2 P 0.25000 0.93813 0.12373 1.00000
  Se1 Se 0.25000 0.56185 0.87630 1.00000
  Se2 Se 0.75000 0.43815 0.12370 1.00000
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