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AcTe2

Alexandria ALEX

Alex-ID: agm068991973 · Space group: I4/mmm (#139)

Basic Information

Formula
AcTe2
Alex-ID
agm068991973
Elements
2
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
208.92
ų
Cell a
10.1278
Å
Cell b
10.1278
Å
Cell c
10.1278
Å
α angle
153.33
°
β angle
153.33
°
γ angle
38.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTe2
Ac
2.00 · 33.3%
Te
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-1.3892
eV/atom
Corrected total energy
-29.1190
eV
Raw total energy
-29.1190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0442
eV
DOS at Fermi level
1.5289
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_22_spg12

Decomposition

AcTe2

Computed at

2024-09-25 05:34:36.408242

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: agm068991973).

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 agm068991973
data_agm068991973
_cell_length_a     10.12776
_cell_length_b     10.12776
_cell_length_c     10.12776
_cell_angle_alpha  153.33236
_cell_angle_beta   153.33236
_cell_angle_gamma  38.07075
_cell_volume       208.92336
_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 0.36284 0.36284 0.00000 1.00000
  Ac2 Ac 0.63716 0.63716 0.00000 1.00000
  Te1 Te 0.00000 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.18432 0.18432 0.00000 1.00000
  Te4 Te 0.81568 0.81568 0.00000 1.00000
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