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Ac3Te2As

Alexandria ALEX

Alex-ID: agm044279700 · Space group: C2/m (#12)

Basic Information

Formula
Ac3Te2As
Alex-ID
agm044279700
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
433.75
ų
Cell a
10.4836
Å
Cell b
10.4836
Å
Cell c
9.4170
Å
α angle
76.41
°
β angle
76.41
°
γ angle
25.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Te2As
Ac
6.00 · 50.0%
Te
4.00 · 33.3%
As
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5401
eV/atom
Corrected total energy
-65.0159
eV
Raw total energy
-65.0158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1072
eV
DOS at Fermi level
5.3231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_32_spg12

Decomposition

Ac3Te2As

Computed at

2024-11-14 02:04:05.967731

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: agm044279700).

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 agm044279700
data_agm044279700
_cell_length_a     10.48357
_cell_length_b     10.48357
_cell_length_c     9.41697
_cell_angle_alpha  76.41080
_cell_angle_beta   76.41080
_cell_angle_gamma  25.58292
_cell_volume       433.75378
_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 0.66973 0.66973 0.39263 1.00000
  Ac2 Ac 0.32639 0.32639 0.06885 1.00000
  Ac3 Ac 0.33027 0.33027 0.60737 1.00000
  Ac4 Ac 0.98987 0.98987 0.75566 1.00000
  Ac5 Ac 0.01013 0.01013 0.24434 1.00000
  Ac6 Ac 0.67361 0.67361 0.93115 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Te3 Te 0.16225 0.16225 0.66684 1.00000
  Te4 Te 0.83775 0.83775 0.33316 1.00000
  As1 As 0.16761 0.16761 0.16599 1.00000
  As2 As 0.83239 0.83239 0.83401 1.00000
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