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Ac2AlTe

Alexandria ALEX

Alex-ID: agm005757627 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ac2AlTe
Alex-ID
agm005757627
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
285.13
ų
Cell a
4.5546
Å
Cell b
4.8724
Å
Cell c
13.0774
Å
α angle
100.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2AlTe
Ac
4.00 · 50.0%
Al
2.00 · 25.0%
Te
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-0.8908
eV/atom
Corrected total energy
-37.3349
eV
Raw total energy
-37.3349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
6.8586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

Ac5AlTe4 AcAl2 Ac

Computed at

2023-07-11 19:01:32.812303

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: agm005757627).

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 agm005757627
data_agm005757627
_cell_length_a     4.55464
_cell_length_b     4.87235
_cell_length_c     13.07736
_cell_angle_alpha  100.73632
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       285.13018
_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 0.75000 0.67465 0.34931 1.00000
  Ac2 Ac 0.25000 0.32535 0.65069 1.00000
  Ac3 Ac 0.75000 0.93658 0.87316 1.00000
  Ac4 Ac 0.25000 0.06342 0.12684 1.00000
  Al1 Al 0.25000 0.46751 0.93502 1.00000
  Al2 Al 0.75000 0.53249 0.06498 1.00000
  Te1 Te 0.25000 0.19392 0.38783 1.00000
  Te2 Te 0.75000 0.80608 0.61217 1.00000
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