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BaLi(HoTe2)2

Alexandria ALEX

Alex-ID: agm004780098 · Space group: Cmcm (#63)

Basic Information

Formula
BaLi(HoTe2)2
Alex-ID
agm004780098
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
512.40
ų
Cell a
4.5190
Å
Cell b
7.7272
Å
Cell c
15.3446
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLi(HoTe2)2
Ba
2.00 · 12.5%
Li
2.00 · 12.5%
Ho
4.00 · 25.0%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0305
eV/atom
Formation energy
-1.3915
eV/atom
Corrected total energy
-73.3845
eV
Raw total energy
-73.3845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_342_spg63

Decomposition

BaLiHoTe3 Ho5Te6 Li2Te BaTe

Computed at

2022-07-17 01:33:30.649740

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: agm004780098).

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 agm004780098
data_agm004780098
_cell_length_a     4.51897
_cell_length_b     7.72721
_cell_length_c     15.34458
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.00206
_cell_volume       512.39897
_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 0.12274 0.24547 0.75000 1.00000
  Ba2 Ba 0.87726 0.75453 0.25000 1.00000
  Li1 Li 0.84806 0.69612 0.75000 1.00000
  Li2 Li 0.15194 0.30388 0.25000 1.00000
  Ho1 Ho 0.37410 0.74820 0.55856 1.00000
  Ho2 Ho 0.62590 0.25180 0.05856 1.00000
  Ho3 Ho 0.62590 0.25180 0.44144 1.00000
  Ho4 Ho 0.37410 0.74820 0.94144 1.00000
  Te1 Te 0.26580 0.53160 0.11153 1.00000
  Te2 Te 0.73420 0.46840 0.61153 1.00000
  Te3 Te 0.73420 0.46840 0.88847 1.00000
  Te4 Te 0.26580 0.53160 0.38847 1.00000
  Te5 Te 0.00000 0.00000 0.50000 1.00000
  Te6 Te 0.00000 0.00000 0.00000 1.00000
  Te7 Te 0.44468 0.88936 0.75000 1.00000
  Te8 Te 0.55532 0.11064 0.25000 1.00000
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