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Ac2TbSe4

Alexandria ALEX

Alex-ID: agm003450331 · Space group: Cmcm (#63)

Basic Information

Formula
Ac2TbSe4
Alex-ID
agm003450331
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
442.81
ų
Cell a
4.1443
Å
Cell b
7.6688
Å
Cell c
14.4710
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2TbSe4
Ac
4.00 · 28.6%
Tb
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1288
eV/atom
Formation energy
-1.8385
eV/atom
Corrected total energy
-79.3618
eV
Raw total energy
-79.3618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5040
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

Tb5Se6 Ac2Se3 AcSe

Computed at

2022-02-19 19:26:40.214522

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: agm003450331).

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 agm003450331
data_agm003450331
_cell_length_a     4.14429
_cell_length_b     7.66883
_cell_length_c     14.47097
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.67639
_cell_volume       442.80768
_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 0.13086 0.26173 0.42377 1.00000
  Ac2 Ac 0.86914 0.73827 0.92377 1.00000
  Ac3 Ac 0.13086 0.26173 0.07623 1.00000
  Ac4 Ac 0.86914 0.73827 0.57623 1.00000
  Tb1 Tb 0.62924 0.25848 0.75000 1.00000
  Tb2 Tb 0.37076 0.74152 0.25000 1.00000
  Se1 Se 0.78412 0.56824 0.12801 1.00000
  Se2 Se 0.78412 0.56824 0.37199 1.00000
  Se3 Se 0.21588 0.43176 0.87199 1.00000
  Se4 Se 0.21588 0.43176 0.62801 1.00000
  Se5 Se 0.98933 0.97867 0.75000 1.00000
  Se6 Se 0.01067 0.02133 0.25000 1.00000
  Se7 Se 0.50000 0.00000 0.00000 1.00000
  Se8 Se 0.50000 0.00000 0.50000 1.00000
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