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Sr2Zn2Cr(AsO)2

Alexandria ALEX

Alex-ID: agm010694508 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sr2Zn2Cr(AsO)2
Alex-ID
agm010694508
Elements
5
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
164.78
ų
Cell a
10.1151
Å
Cell b
10.1151
Å
Cell c
10.1151
Å
α angle
156.47
°
β angle
156.47
°
γ angle
33.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Zn2Cr(AsO)2
Sr
2.00 · 22.2%
Zn
2.00 · 22.2%
Cr
1.00 · 11.1%
As
2.00 · 22.2%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5291
eV/atom
Corrected total energy
-48.5363
eV
Raw total energy
-45.1187
eV

Electronic Structure

Indirect band gap
0.6559
eV
Direct band gap
0.7608
eV
DOS at Fermi level
-0.0377
Total magnetisation
3.9979
μB

Additional Information

Prototype ID

AB2C2D2E2_0_spg139

Decomposition

Sr2Zn2Cr(AsO)2

Computed at

2024-07-29 22:36:36.249349

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: agm010694508).

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 agm010694508
data_agm010694508
_cell_length_a     10.11512
_cell_length_b     10.11512
_cell_length_c     10.11512
_cell_angle_alpha  156.47120
_cell_angle_beta   156.47120
_cell_angle_gamma  33.51730
_cell_volume       164.78098
_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
  Sr1 Sr 0.41395 0.41395 0.00000 1.00000
  Sr2 Sr 0.58605 0.58605 0.00000 1.00000
  Zn1 Zn 0.75000 0.25000 0.50000 1.00000
  Zn2 Zn 0.25000 0.75000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  As1 As 0.83095 0.83095 0.00000 1.00000
  As2 As 0.16905 0.16905 0.00000 1.00000
  O1 O 0.50000 0.00000 0.50000 1.00000
  O2 O 0.00000 0.50000 0.50000 1.00000
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