Navigation

HEAS Data Platform · Materials Science Database

LiAc2HfTe5

Alexandria ALEX

Alex-ID: agm005160347 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiAc2HfTe5
Alex-ID
agm005160347
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
567.38
ų
Cell a
4.5253
Å
Cell b
9.8976
Å
Cell c
13.0123
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAc2HfTe5
Li
2.00 · 11.1%
Ac
4.00 · 22.2%
Hf
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
-1.2287
eV/atom
Corrected total energy
-93.7017
eV
Raw total energy
-93.7017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9037
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Li(HfTe2)2 Li2Te Hf3Te4 Ac2Te3

Computed at

2023-01-16 03:25:59.497328

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: agm005160347).

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 agm005160347
data_agm005160347
_cell_length_a     4.52528
_cell_length_b     9.89759
_cell_length_c     13.01231
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.21497
_cell_volume       567.37954
_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
  Li1 Li 0.56775 0.13551 0.95088 1.00000
  Li2 Li 0.43225 0.86449 0.45088 1.00000
  Ac1 Ac 0.87229 0.74458 0.80584 1.00000
  Ac2 Ac 0.11365 0.22730 0.69696 1.00000
  Ac3 Ac 0.12771 0.25542 0.30584 1.00000
  Ac4 Ac 0.88635 0.77270 0.19696 1.00000
  Hf1 Hf 0.80895 0.61791 0.51547 1.00000
  Hf2 Hf 0.19105 0.38209 0.01547 1.00000
  Te1 Te 0.34783 0.69566 0.00530 1.00000
  Te2 Te 0.69644 0.39288 0.86144 1.00000
  Te3 Te 0.49761 0.99523 0.77531 1.00000
  Te4 Te 0.28783 0.57566 0.66058 1.00000
  Te5 Te 0.95049 0.90099 0.55220 1.00000
  Te6 Te 0.65217 0.30434 0.50530 1.00000
  Te7 Te 0.30356 0.60712 0.36144 1.00000
  Te8 Te 0.50239 0.00477 0.27531 1.00000
  Te9 Te 0.71217 0.42434 0.16058 1.00000
  Te10 Te 0.04951 0.09901 0.05220 1.00000
Get direct link