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AcTbSe3

Alexandria ALEX

Alex-ID: agm070409336 · Space group: Cmcm (#63)

Basic Information

Formula
AcTbSe3
Alex-ID
agm070409336
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
293.56
ų
Cell a
7.0854
Å
Cell b
7.0854
Å
Cell c
10.2985
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTbSe3
Ac
2.00 · 20.0%
Tb
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9727
eV/atom
Corrected total energy
-58.1526
eV
Raw total energy
-58.1526
eV

Electronic Structure

Indirect band gap
0.6728
eV
Direct band gap
1.1220
eV
DOS at Fermi level
-0.0206
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4425_spg63

Decomposition

AcTbSe3

Computed at

2024-08-04 20:08:40.843388

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: agm070409336).

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 agm070409336
data_agm070409336
_cell_length_a     7.08544
_cell_length_b     7.08544
_cell_length_c     10.29848
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.40408
_cell_volume       293.55589
_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 0.24668 0.75332 0.75000 1.00000
  Ac2 Ac 0.75332 0.24668 0.25000 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.41808 0.58192 0.25000 1.00000
  Se2 Se 0.58192 0.41808 0.75000 1.00000
  Se3 Se 0.14137 0.85863 0.06038 1.00000
  Se4 Se 0.85863 0.14137 0.93962 1.00000
  Se5 Se 0.85863 0.14137 0.56038 1.00000
  Se6 Se 0.14137 0.85863 0.43962 1.00000
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