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Cs2AcNbSe4

Alexandria ALEX

Alex-ID: agm004766034 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula
Cs2AcNbSe4
Alex-ID
agm004766034
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
333.57
ų
Cell a
7.6253
Å
Cell b
7.6253
Å
Cell c
7.6253
Å
α angle
99.38
°
β angle
114.74
°
γ angle
114.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2AcNbSe4
Cs
2.00 · 25.0%
Ac
1.00 · 12.5%
Nb
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3490
eV/atom
Formation energy
-1.0812
eV/atom
Corrected total energy
-38.5033
eV
Raw total energy
-38.5033
eV

Electronic Structure

Indirect band gap
0.2161
eV
Direct band gap
0.2523
eV
DOS at Fermi level
1.9300
Total magnetisation
2.0067
μB

Additional Information

Prototype ID

ABC2D4_415_spg82

Decomposition

CsAcSe2 Nb2Se Cs3NbSe4 Cs(Nb3Se4)3

Computed at

2022-07-20 15:42:39.333869

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: agm004766034).

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 agm004766034
data_agm004766034
_cell_length_a     7.62529
_cell_length_b     7.62529
_cell_length_c     7.62529
_cell_angle_alpha  99.37530
_cell_angle_beta   114.74306
_cell_angle_gamma  114.74306
_cell_volume       333.56867
_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
  Cs1 Cs 0.50000 0.75000 0.25000 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.50000 0.25000 0.75000 1.00000
  Nb1 Nb 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.60580 0.38160 0.44116 1.00000
  Se2 Se 0.05956 0.22421 0.61840 1.00000
  Se3 Se 0.94044 0.55884 0.16464 1.00000
  Se4 Se 0.39420 0.83536 0.77579 1.00000
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