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Ho4TePbSe2

Alexandria ALEX

Alex-ID: agm004850802 · Space group: P2/m (#10)

Basic Information

Formula
Ho4TePbSe2
Alex-ID
agm004850802
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
213.76
ų
Cell a
4.2207
Å
Cell b
7.3294
Å
Cell c
7.3241
Å
α angle
70.64
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4TePbSe2
Ho
4.00 · 50.0%
Te
1.00 · 12.5%
Pb
1.00 · 12.5%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
-1.3042
eV/atom
Corrected total energy
-42.5786
eV
Raw total energy
-42.5786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
2.9724
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Ho5Pb3Se Ho3Te4 Ho2TeSe Ho5Se6

Computed at

2022-07-20 11:04:10.292935

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: agm004850802).

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 agm004850802
data_agm004850802
_cell_length_a     4.22072
_cell_length_b     7.32939
_cell_length_c     7.32411
_cell_angle_alpha  70.64106
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       213.76331
_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 0.00000 0.76654 0.74856 1.00000
  Ho2 Ho 1.00000 0.23346 0.25144 1.00000
  Ho3 Ho 0.50000 0.77208 0.23596 1.00000
  Ho4 Ho 0.50000 0.22792 0.76404 1.00000
  Te1 Te 0.00000 0.49999 0.50000 1.00000
  Pb1 Pb 0.50000 0.50000 1.00000 1.00000
  Se1 Se 0.00000 0.00000 1.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
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