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AcSe2

Alexandria ALEX

Alex-ID: agm070100459 · Space group: I4/mmm (#139)

Basic Information

Formula
AcSe2
Alex-ID
agm070100459
Elements
2
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
169.84
ų
Cell a
9.4796
Å
Cell b
9.4796
Å
Cell c
9.4796
Å
α angle
153.46
°
β angle
153.46
°
γ angle
37.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSe2
Ac
2.00 · 33.3%
Se
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
-1.7159
eV/atom
Corrected total energy
-32.4746
eV
Raw total energy
-32.4746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0515
eV
DOS at Fermi level
1.4839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_867_spg12

Decomposition

AcSe2

Computed at

2025-04-14 12:59:38

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: agm070100459).

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 agm070100459
data_agm070100459
_cell_length_a     9.47960
_cell_length_b     9.47960
_cell_length_c     9.47960
_cell_angle_alpha  153.45748
_cell_angle_beta   153.45748
_cell_angle_gamma  37.88863
_cell_volume       169.84145
_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 0.36232 0.36232 0.00000 1.00000
  Ac2 Ac 0.63768 0.63768 0.00000 1.00000
  Se1 Se 0.50000 0.00000 0.50000 1.00000
  Se2 Se 0.00000 0.50000 0.50000 1.00000
  Se3 Se 0.18355 0.18355 0.00000 1.00000
  Se4 Se 0.81645 0.81645 0.00000 1.00000
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