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ZrGaSe

Alexandria ALEX

Alex-ID: agm005664552 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
ZrGaSe
Alex-ID
agm005664552
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
116.79
ų
Cell a
3.7320
Å
Cell b
3.7320
Å
Cell c
8.7907
Å
α angle
102.26
°
β angle
102.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrGaSe
Zr
2.00 · 33.3%
Ga
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-0.9300
eV/atom
Corrected total energy
-35.7164
eV
Raw total energy
-35.7164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

ZrGa3 Zr13Se24 Zr3Se4

Computed at

2023-06-17 09:58:18.562580

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: agm005664552).

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 agm005664552
data_agm005664552
_cell_length_a     3.73203
_cell_length_b     3.73205
_cell_length_c     8.79068
_cell_angle_alpha  102.25559
_cell_angle_beta   102.25553
_cell_angle_gamma  90.00001
_cell_volume       116.79015
_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 0.36570 0.36570 0.73140 1.00000
  Zr2 Zr 0.63430 0.63430 0.26860 1.00000
  Ga1 Ga 0.00000 0.50000 0.00000 1.00000
  Ga2 Ga 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.19050 0.19050 0.38100 1.00000
  Se2 Se 0.80950 0.80950 0.61900 1.00000
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