Navigation

HEAS Data Platform · Materials Science Database

Ho2TePb

Alexandria ALEX

Alex-ID: agm005665963 · Space group: I4_1/amd (#141)

Basic Information

Formula
Ho2TePb
Alex-ID
agm005665963
Elements
3
Sites
16
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
479.24
ų
Cell a
6.2068
Å
Cell b
6.2063
Å
Cell c
12.4408
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2TePb
Ho
8.00 · 50.0%
Te
4.00 · 25.0%
Pb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9293
eV/atom
Corrected total energy
-78.8964
eV
Raw total energy
-78.8964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.1900
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_790_spg15

Decomposition

Ho2TePb

Computed at

2023-07-14 18:00:53.413793

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: agm005665963).

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 agm005665963
data_agm005665963
_cell_length_a     6.20683
_cell_length_b     6.20633
_cell_length_c     12.44081
_cell_angle_alpha  89.99690
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       479.24000
_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 0.75002 0.00007 0.87727 1.00000
  Ho2 Ho 0.24998 0.99993 0.12273 1.00000
  Ho3 Ho 0.75002 0.49993 0.62273 1.00000
  Ho4 Ho 0.24998 0.50007 0.37727 1.00000
  Ho5 Ho 0.75009 0.49997 0.12726 1.00000
  Ho6 Ho 0.24991 0.50003 0.87274 1.00000
  Ho7 Ho 0.75009 0.00003 0.37274 1.00000
  Ho8 Ho 0.24991 0.99997 0.62726 1.00000
  Te1 Te 0.25008 0.00007 0.37500 1.00000
  Te2 Te 0.74992 0.99993 0.62500 1.00000
  Te3 Te 0.25008 0.49993 0.12500 1.00000
  Te4 Te 0.74992 0.50007 0.87500 1.00000
  Pb1 Pb 0.25001 0.49997 0.62500 1.00000
  Pb2 Pb 0.74999 0.50003 0.37500 1.00000
  Pb3 Pb 0.25001 0.00003 0.87500 1.00000
  Pb4 Pb 0.74999 0.99997 0.12500 1.00000
Get direct link