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Ac2(HoTe2)3

Alexandria ALEX

Alex-ID: agm005604903 · Space group: C2/m (#12)

Basic Information

Formula
Ac2(HoTe2)3
Alex-ID
agm005604903
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.23
ų
Cell a
7.7043
Å
Cell b
7.6799
Å
Cell c
7.9372
Å
α angle
80.62
°
β angle
71.04
°
γ angle
59.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2(HoTe2)3
Ac
2.00 · 18.2%
Ho
3.00 · 27.3%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-1.4277
eV/atom
Corrected total energy
-56.5070
eV
Raw total energy
-56.5070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5200
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

Ac2Te3 Ho5Te6 AcTe

Computed at

2023-06-13 00:37:04.742589

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: agm005604903).

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 agm005604903
data_agm005604903
_cell_length_a     7.70430
_cell_length_b     7.67991
_cell_length_c     7.93716
_cell_angle_alpha  80.61933
_cell_angle_beta   71.03717
_cell_angle_gamma  59.89492
_cell_volume       384.23015
_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
  Ac1 Ac 0.16472 0.67057 0.50000 1.00000
  Ac2 Ac 0.83528 0.32943 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.32960 0.34080 0.00000 1.00000
  Ho3 Ho 0.67040 0.65920 1.00000 1.00000
  Te1 Te 0.41136 0.67835 0.76802 1.00000
  Te2 Te 0.73129 0.00000 0.77054 1.00000
  Te3 Te 0.08971 0.32165 0.76802 1.00000
  Te4 Te 0.26871 1.00000 0.22946 1.00000
  Te5 Te 0.58864 0.32165 0.23198 1.00000
  Te6 Te 0.91029 0.67835 0.23198 1.00000
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