Sr2CrO4
Alexandria ALEXAlex-ID: agm005266624 · Space group: Pna2_1 (#33)
Basic Information
Formula
Sr2CrO4
Alex-ID
agm005266624
Elements
3
Sites
56
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
859.04
ų
Cell a
5.9057
Å
Cell b
10.1206
Å
Cell c
14.3726
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr2CrO4
Sr
16.00 · 28.6%
Cr
8.00 · 14.3%
O
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.7847
eV/atom
Corrected total energy
-418.6232
eV
Raw total energy
-380.0459
eV
Electronic Structure
Indirect band gap
1.9612
eV
Direct band gap
1.9789
eV
DOS at Fermi level
0.0000
Total magnetisation
16.0000
μB
Additional Information
Prototype ID
AB2C4_219_spg33
Decomposition
Sr2CrO4
Computed at
2023-01-01 22:41:50.529677
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: agm005266624).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005266624
data_agm005266624
_cell_length_a 5.90572
_cell_length_b 10.12055
_cell_length_c 14.37258
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 859.03723
_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 0.72410 0.77564 0.04628 1.00000
Sr2 Sr 0.27590 0.27564 0.95372 1.00000
Sr3 Sr 0.77590 0.77564 0.54628 1.00000
Sr4 Sr 0.22410 0.27564 0.45372 1.00000
Sr5 Sr 0.69295 0.41412 0.11887 1.00000
Sr6 Sr 0.30705 0.91412 0.88113 1.00000
Sr7 Sr 0.80705 0.41412 0.61887 1.00000
Sr8 Sr 0.19295 0.91412 0.38113 1.00000
Sr9 Sr 0.69174 0.14045 0.29520 1.00000
Sr10 Sr 0.30826 0.64045 0.70480 1.00000
Sr11 Sr 0.80826 0.14045 0.79520 1.00000
Sr12 Sr 0.19174 0.64045 0.20480 1.00000
Sr13 Sr 0.72278 0.50255 0.36945 1.00000
Sr14 Sr 0.27722 0.00255 0.63055 1.00000
Sr15 Sr 0.77722 0.50255 0.86945 1.00000
Sr16 Sr 0.22278 0.00255 0.13055 1.00000
Cr1 Cr 0.19621 0.28807 0.23053 1.00000
Cr2 Cr 0.80379 0.78807 0.76947 1.00000
Cr3 Cr 0.30379 0.28807 0.73053 1.00000
Cr4 Cr 0.69621 0.78807 0.26947 1.00000
Cr5 Cr 0.27621 0.62638 0.47533 1.00000
Cr6 Cr 0.72379 0.12638 0.52467 1.00000
Cr7 Cr 0.22379 0.62638 0.97533 1.00000
Cr8 Cr 0.77621 0.12638 0.02467 1.00000
O1 O 0.05394 0.50845 0.48688 1.00000
O2 O 0.94606 0.00845 0.51312 1.00000
O3 O 0.44606 0.50845 0.98688 1.00000
O4 O 0.55394 0.00845 0.01312 1.00000
O5 O 0.52982 0.55835 0.52861 1.00000
O6 O 0.47018 0.05835 0.47139 1.00000
O7 O 0.97018 0.55835 0.02861 1.00000
O8 O 0.02982 0.05835 0.97139 1.00000
O9 O 0.94520 0.84659 0.20221 1.00000
O10 O 0.05480 0.34659 0.79779 1.00000
O11 O 0.55480 0.84659 0.70221 1.00000
O12 O 0.44520 0.34659 0.29779 1.00000
O13 O 0.28318 0.77147 0.04516 1.00000
O14 O 0.71682 0.27147 0.95484 1.00000
O15 O 0.21682 0.77147 0.54516 1.00000
O16 O 0.78318 0.27147 0.45484 1.00000
O17 O 0.63277 0.64319 0.19829 1.00000
O18 O 0.36723 0.14319 0.80171 1.00000
O19 O 0.86723 0.64319 0.69829 1.00000
O20 O 0.13277 0.14319 0.30171 1.00000
O21 O 0.35915 0.67885 0.36094 1.00000
O22 O 0.64085 0.17885 0.63906 1.00000
O23 O 0.14085 0.67885 0.86094 1.00000
O24 O 0.85915 0.17885 0.13906 1.00000
O25 O 0.34160 0.25277 0.12393 1.00000
O26 O 0.65840 0.75277 0.87607 1.00000
O27 O 0.15840 0.25277 0.62393 1.00000
O28 O 0.84160 0.75277 0.37607 1.00000
O29 O 0.99890 0.42343 0.24328 1.00000
O30 O 0.00110 0.92343 0.75672 1.00000
O31 O 0.50110 0.42343 0.74328 1.00000
O32 O 0.49890 0.92343 0.25672 1.00000
