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Ho8HgTe4P3

Alexandria ALEX

Alex-ID: agm004733239 · Space group: R-3m (#166)

Basic Information

Formula
Ho8HgTe4P3
Alex-ID
agm004733239
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
420.33
ų
Cell a
8.3361
Å
Cell b
8.4822
Å
Cell c
8.3365
Å
α angle
119.44
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho8HgTe4P3
Ho
8.00 · 50.0%
Hg
1.00 · 6.3%
Te
4.00 · 25.0%
P
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0612
eV/atom
Formation energy
-1.3279
eV/atom
Corrected total energy
-87.0315
eV
Raw total energy
-87.0315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ho6HgTe5 Ho2TeP HoHg

Computed at

2023-02-05 04:24:21.457820

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: agm004733239).

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 agm004733239
data_agm004733239
_cell_length_a     8.33611
_cell_length_b     8.48215
_cell_length_c     8.33650
_cell_angle_alpha  119.43663
_cell_angle_beta   119.99846
_cell_angle_gamma  90.00000
_cell_volume       420.33397
_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 0.24561 0.71986 0.97427 1.00000
  Ho2 Ho 0.24560 0.71979 0.49120 1.00000
  Ho3 Ho 0.26405 0.29212 0.52811 1.00000
  Ho4 Ho 0.72866 0.71986 0.97427 1.00000
  Ho5 Ho 0.27134 0.28014 0.02573 1.00000
  Ho6 Ho 0.73595 0.70788 0.47189 1.00000
  Ho7 Ho 0.75440 0.28021 0.50880 1.00000
  Ho8 Ho 0.75439 0.28014 0.02573 1.00000
  Hg1 Hg 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.00000 0.00000 1.00000
  Te4 Te 0.00000 0.00000 0.50000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.50000 0.50000 0.50000 1.00000
  P3 P 0.00000 0.50000 0.50000 1.00000
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