BaCr2(RuO3)4
Alexandria ALEXAlex-ID: agm006229765 · Space group: P4 (#75)
Basic Information
Formula
BaCr2(RuO3)4
Alex-ID
agm006229765
Elements
4
Sites
76
Space group
P4 (#75)
Crystal system
tetragonal
Volume
944.81
ų
Cell a
9.2874
Å
Cell b
10.0861
Å
Cell c
10.0861
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BaCr2(RuO3)4
Ba
4.00 · 5.3%
Cr
8.00 · 10.5%
Ru
16.00 · 21.1%
O
48.00 · 63.2%
Energy & Stability
Energy above hull
0.0244
eV/atom
Formation energy
-1.8551
eV/atom
Corrected total energy
-612.0725
eV
Raw total energy
-562.2586
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
47.9711
Total magnetisation
-18.9258
μB
Additional Information
Prototype ID
AB2C4D12_80_spg75
Decomposition
BaRuO3 Cr2O3 RuO2
Computed at
2024-10-30 15:59:09
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: agm006229765).
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 agm006229765
data_agm006229765
_cell_length_a 9.28740
_cell_length_b 10.08613
_cell_length_c 10.08613
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 944.80803
_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
Ba1 Ba 0.11140 0.50000 0.50000 1.00000
Ba2 Ba 0.37275 0.00000 0.00000 1.00000
Ba3 Ba 0.54422 0.50000 0.50000 1.00000
Ba4 Ba 0.95403 0.00000 0.00000 1.00000
Cr1 Cr 0.16487 0.16720 0.34772 1.00000
Cr2 Cr 0.16487 0.83280 0.65228 1.00000
Cr3 Cr 0.16487 0.65228 0.16720 1.00000
Cr4 Cr 0.16487 0.34772 0.83280 1.00000
Cr5 Cr 0.00350 0.33139 0.15056 1.00000
Cr6 Cr 0.00350 0.66861 0.84944 1.00000
Cr7 Cr 0.00350 0.84944 0.33139 1.00000
Cr8 Cr 0.00350 0.15056 0.66861 1.00000
Ru1 Ru 0.32874 0.33443 0.15101 1.00000
Ru2 Ru 0.32874 0.66557 0.84899 1.00000
Ru3 Ru 0.32874 0.84899 0.33443 1.00000
Ru4 Ru 0.32874 0.15101 0.66557 1.00000
Ru5 Ru 0.49636 0.16577 0.35171 1.00000
Ru6 Ru 0.49636 0.83423 0.64829 1.00000
Ru7 Ru 0.49636 0.64829 0.16577 1.00000
Ru8 Ru 0.49636 0.35171 0.83423 1.00000
Ru9 Ru 0.83760 0.16684 0.35271 1.00000
Ru10 Ru 0.83760 0.83316 0.64729 1.00000
Ru11 Ru 0.83760 0.64729 0.16684 1.00000
Ru12 Ru 0.83760 0.35271 0.83316 1.00000
Ru13 Ru 0.67076 0.33341 0.14616 1.00000
Ru14 Ru 0.67076 0.66659 0.85384 1.00000
Ru15 Ru 0.67076 0.85384 0.33341 1.00000
Ru16 Ru 0.67076 0.14616 0.66659 1.00000
O1 O 0.16693 0.45725 0.16374 1.00000
O2 O 0.16693 0.54275 0.83626 1.00000
O3 O 0.16693 0.83626 0.45725 1.00000
O4 O 0.16693 0.16374 0.54275 1.00000
O5 O 0.49878 0.45452 0.15663 1.00000
O6 O 0.49878 0.54548 0.84337 1.00000
O7 O 0.49878 0.84337 0.45452 1.00000
O8 O 0.49878 0.15663 0.54548 1.00000
O9 O 0.00387 0.30074 0.34813 1.00000
O10 O 0.00387 0.69926 0.65187 1.00000
O11 O 0.00387 0.65187 0.30074 1.00000
O12 O 0.00387 0.34813 0.69926 1.00000
O13 O 0.66520 0.29946 0.34733 1.00000
O14 O 0.66520 0.70054 0.65267 1.00000
O15 O 0.66520 0.65267 0.29946 1.00000
O16 O 0.66520 0.34733 0.70054 1.00000
O17 O 0.33316 0.04117 0.33538 1.00000
O18 O 0.33316 0.95883 0.66462 1.00000
O19 O 0.33316 0.66462 0.04117 1.00000
O20 O 0.33316 0.33538 0.95883 1.00000
O21 O 0.33003 0.30483 0.35082 1.00000
O22 O 0.33003 0.69517 0.64918 1.00000
O23 O 0.33003 0.64918 0.30483 1.00000
O24 O 0.33003 0.35082 0.69517 1.00000
O25 O 0.83384 0.45688 0.16078 1.00000
O26 O 0.83384 0.54312 0.83922 1.00000
O27 O 0.83384 0.83922 0.45688 1.00000
O28 O 0.83384 0.16078 0.54312 1.00000
O29 O 0.83724 0.19845 0.15343 1.00000
O30 O 0.83724 0.80155 0.84657 1.00000
O31 O 0.83724 0.84657 0.19845 1.00000
O32 O 0.83724 0.15343 0.80155 1.00000
O33 O 0.99891 0.04373 0.33494 1.00000
O34 O 0.99891 0.95627 0.66506 1.00000
O35 O 0.99891 0.66506 0.04373 1.00000
O36 O 0.99891 0.33494 0.95627 1.00000
O37 O 0.16543 0.19528 0.14836 1.00000
O38 O 0.16543 0.80472 0.85164 1.00000
O39 O 0.16543 0.85164 0.19528 1.00000
O40 O 0.16543 0.14836 0.80472 1.00000
O41 O 0.66838 0.04678 0.34461 1.00000
O42 O 0.66838 0.95322 0.65539 1.00000
O43 O 0.66838 0.65539 0.04678 1.00000
O44 O 0.66838 0.34461 0.95322 1.00000
O45 O 0.50026 0.20146 0.15189 1.00000
O46 O 0.50026 0.79854 0.84811 1.00000
O47 O 0.50026 0.84811 0.20146 1.00000
O48 O 0.50026 0.15189 0.79854 1.00000
