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ZrSbSe

Alexandria ALEX

Alex-ID: agm005651173 · Space group: Cmce (#64)

Basic Information

Formula
ZrSbSe
Alex-ID
agm005651173
Elements
3
Sites
12
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
293.00
ų
Cell a
5.6703
Å
Cell b
7.4292
Å
Cell c
7.5098
Å
α angle
90.00
°
β angle
112.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrSbSe
Zr
4.00 · 33.3%
Sb
4.00 · 33.3%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1480
eV/atom
Formation energy
-0.7984
eV/atom
Corrected total energy
-74.2251
eV
Raw total energy
-74.2251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
1.9459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_26_spg64

Decomposition

ZrSb2 ZrSe2

Computed at

2023-06-18 10:48:06.889242

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: agm005651173).

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 agm005651173
data_agm005651173
_cell_length_a     5.67031
_cell_length_b     7.42918
_cell_length_c     7.50984
_cell_angle_alpha  90.00000
_cell_angle_beta   112.15356
_cell_angle_gamma  90.00000
_cell_volume       293.00326
_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
  Zr1 Zr 0.12638 0.92348 0.25293 1.00000
  Zr2 Zr 0.37362 0.42348 0.74707 1.00000
  Zr3 Zr 0.87362 0.07652 0.74707 1.00000
  Zr4 Zr 0.62638 0.57652 0.25293 1.00000
  Sb1 Sb 0.70471 0.75000 0.90898 1.00000
  Sb2 Sb 0.79529 0.25000 0.09102 1.00000
  Sb3 Sb 0.29529 0.25000 0.09102 1.00000
  Sb4 Sb 0.20471 0.75000 0.90898 1.00000
  Se1 Se 0.19769 0.59057 0.39524 1.00000
  Se2 Se 0.30231 0.09057 0.60476 1.00000
  Se3 Se 0.80231 0.40943 0.60476 1.00000
  Se4 Se 0.69769 0.90943 0.39524 1.00000
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