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Ba(HoTe2)2

Alexandria ALEX

Alex-ID: agm003454343 · Space group: Cmcm (#63)

Basic Information

Formula
Ba(HoTe2)2
Alex-ID
agm003454343
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
502.04
ų
Cell a
4.4894
Å
Cell b
7.6307
Å
Cell c
15.3334
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(HoTe2)2
Ba
2.00 · 14.3%
Ho
4.00 · 28.6%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-1.5077
eV/atom
Corrected total energy
-68.4013
eV
Raw total energy
-68.4013
eV

Electronic Structure

Indirect band gap
0.4851
eV
Direct band gap
0.8996
eV
DOS at Fermi level
-0.0414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

Ba(HoTe2)2

Computed at

2022-02-20 01:38:32.500491

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: agm003454343).

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 agm003454343
data_agm003454343
_cell_length_a     4.48938
_cell_length_b     7.63074
_cell_length_c     15.33337
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.10744
_cell_volume       502.03883
_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
  Ba1 Ba 0.61074 0.22148 0.75000 1.00000
  Ba2 Ba 0.38926 0.77852 0.25000 1.00000
  Ho1 Ho 0.13444 0.26888 0.43412 1.00000
  Ho2 Ho 0.86556 0.73112 0.93412 1.00000
  Ho3 Ho 0.13444 0.26888 0.06588 1.00000
  Ho4 Ho 0.86556 0.73112 0.56588 1.00000
  Te1 Te 0.76867 0.53734 0.11259 1.00000
  Te2 Te 0.76867 0.53734 0.38741 1.00000
  Te3 Te 0.23133 0.46266 0.88741 1.00000
  Te4 Te 0.23133 0.46266 0.61259 1.00000
  Te5 Te 0.93345 0.86689 0.75000 1.00000
  Te6 Te 0.06655 0.13311 0.25000 1.00000
  Te7 Te 0.50000 0.00000 0.00000 1.00000
  Te8 Te 0.50000 0.00000 0.50000 1.00000
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