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Zr4GeAs

Alexandria ALEX

Alex-ID: agm005877268 · Space group: P4/mcc (#124)

Alexandria Database API

Basic Information

Formula
Zr4GeAs
Alex-ID
agm005877268
Elements
3
Sites
12
Space group
P4/mcc (#124)
Crystal system
tetragonal
Volume
241.23
ų
Cell a
5.4792
Å
Cell b
6.6353
Å
Cell c
6.6353
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4GeAs
Zr
8.00 · 66.7%
Ge
2.00 · 16.7%
As
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-0.8193
eV/atom
Corrected total energy
-96.7507
eV
Raw total energy
-96.7507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_150_spg124

Decomposition

Zr2Ge Zr7As4 Zr3As

Computed at

2023-07-28 10:33:27.322241

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: agm005877268).

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 agm005877268
data_agm005877268
_cell_length_a     5.47925
_cell_length_b     6.63529
_cell_length_c     6.63529
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.23492
_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 0.00000 0.15688 0.65749 1.00000
  Zr2 Zr 0.00000 0.84312 0.34251 1.00000
  Zr3 Zr 0.00000 0.34251 0.15688 1.00000
  Zr4 Zr 0.00000 0.65749 0.84312 1.00000
  Zr5 Zr 0.50000 0.84312 0.65749 1.00000
  Zr6 Zr 0.50000 0.15688 0.34251 1.00000
  Zr7 Zr 0.50000 0.65749 0.15688 1.00000
  Zr8 Zr 0.50000 0.34251 0.84312 1.00000
  Ge1 Ge 0.25000 0.00000 0.00000 1.00000
  Ge2 Ge 0.75000 0.00000 0.00000 1.00000
  As1 As 0.25000 0.50000 0.50000 1.00000
  As2 As 0.75000 0.50000 0.50000 1.00000
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