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Ti3AlCrSe8

Alexandria ALEX

Alex-ID: agm021892489 · Space group: R3m (#160)

Basic Information

Formula
Ti3AlCrSe8
Alex-ID
agm021892489
Elements
4
Sites
13
Space group
R3m (#160)
Crystal system
trigonal
Volume
287.50
ų
Cell a
7.4287
Å
Cell b
7.4287
Å
Cell c
7.4287
Å
α angle
59.64
°
β angle
59.64
°
γ angle
59.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3AlCrSe8
Ti
3.00 · 23.1%
Al
1.00 · 7.7%
Cr
1.00 · 7.7%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-0.9615
eV/atom
Corrected total energy
-77.4776
eV
Raw total energy
-77.4776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1848
Total magnetisation
4.6404
μB

Additional Information

Prototype ID

ABC3D8_8_spg160

Decomposition

Ti4CrSe8 TiSe2 Al2Se3 Cr2Se3

Computed at

2025-01-17 15:52:38

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: agm021892489).

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 agm021892489
data_agm021892489
_cell_length_a     7.42873
_cell_length_b     7.42873
_cell_length_c     7.42873
_cell_angle_alpha  59.63773
_cell_angle_beta   59.63773
_cell_angle_gamma  59.63773
_cell_volume       287.50047
_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
  Ti1 Ti 0.60960 0.60960 0.17160 1.00000
  Ti2 Ti 0.60960 0.17160 0.60960 1.00000
  Ti3 Ti 0.17160 0.60960 0.60960 1.00000
  Al1 Al 0.99754 0.99754 0.99754 1.00000
  Cr1 Cr 0.61547 0.61547 0.61547 1.00000
  Se1 Se 0.86551 0.86551 0.86551 1.00000
  Se2 Se 0.86299 0.86299 0.40137 1.00000
  Se3 Se 0.86299 0.40137 0.86299 1.00000
  Se4 Se 0.40137 0.86299 0.86299 1.00000
  Se5 Se 0.37121 0.37121 0.37121 1.00000
  Se6 Se 0.37410 0.37410 0.88053 1.00000
  Se7 Se 0.37410 0.88053 0.37410 1.00000
  Se8 Se 0.88053 0.37410 0.37410 1.00000
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