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AcTeSe

Alexandria ALEX

Alex-ID: agm003601034 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
AcTeSe
Alex-ID
agm003601034
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
187.79
ų
Cell a
4.5066
Å
Cell b
4.5066
Å
Cell c
9.7802
Å
α angle
103.32
°
β angle
103.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTeSe
Ac
2.00 · 33.3%
Te
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
-1.5969
eV/atom
Corrected total energy
-31.0627
eV
Raw total energy
-31.0627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
1.4974
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

AcTe2Se AcTe2 Ac2Se3

Computed at

2022-03-10 01:08:58.073813

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: agm003601034).

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 agm003601034
data_agm003601034
_cell_length_a     4.50661
_cell_length_b     4.50661
_cell_length_c     9.78020
_cell_angle_alpha  103.32031
_cell_angle_beta   103.32031
_cell_angle_gamma  90.00000
_cell_volume       187.79203
_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 0.35264 0.35264 0.70527 1.00000
  Ac2 Ac 0.64736 0.64736 0.29473 1.00000
  Te1 Te 0.00000 0.50000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.18317 0.18317 0.36635 1.00000
  Se2 Se 0.81683 0.81683 0.63365 1.00000
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