MgCrBiO5
Alexandria ALEXAlex-ID: agm006234331 · Space group: Pbca (#61)
Basic Information
Formula
MgCrBiO5
Alex-ID
agm006234331
Elements
4
Sites
64
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
871.24
ų
Cell a
5.4664
Å
Cell b
10.4006
Å
Cell c
15.3241
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
MgCrBiO5
Mg
8.00 · 12.5%
Cr
8.00 · 12.5%
Bi
8.00 · 12.5%
O
40.00 · 62.5%
Energy & Stability
Energy above hull
0.0952
eV/atom
Formation energy
-2.0466
eV/atom
Corrected total energy
-450.1027
eV
Raw total energy
-405.9071
eV
Electronic Structure
Indirect band gap
1.0259
eV
Direct band gap
1.0368
eV
DOS at Fermi level
-0.1055
Total magnetisation
8.0000
μB
Additional Information
Prototype ID
ABCD5_32_spg61
Decomposition
MgCr2O4 Cr2(Bi2O5)3 MgCrO4 MgO
Computed at
2024-10-23 04:41:26
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: agm006234331).
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 agm006234331
data_agm006234331
_cell_length_a 5.46645
_cell_length_b 10.40062
_cell_length_c 15.32413
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 871.24395
_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
Mg1 Mg 0.56617 0.36794 0.43644 1.00000
Mg2 Mg 0.06617 0.13206 0.43644 1.00000
Mg3 Mg 0.06617 0.63206 0.06356 1.00000
Mg4 Mg 0.93383 0.36794 0.93644 1.00000
Mg5 Mg 0.43383 0.13206 0.93644 1.00000
Mg6 Mg 0.93383 0.86794 0.56356 1.00000
Mg7 Mg 0.43383 0.63206 0.56356 1.00000
Mg8 Mg 0.56617 0.86794 0.06356 1.00000
Cr1 Cr 0.94342 0.39412 0.59263 1.00000
Cr2 Cr 0.55658 0.89412 0.40737 1.00000
Cr3 Cr 0.05658 0.60588 0.40737 1.00000
Cr4 Cr 0.44342 0.10588 0.59263 1.00000
Cr5 Cr 0.05658 0.10588 0.09263 1.00000
Cr6 Cr 0.94342 0.89412 0.90737 1.00000
Cr7 Cr 0.55658 0.39412 0.09263 1.00000
Cr8 Cr 0.44342 0.60588 0.90737 1.00000
Bi1 Bi 0.01500 0.85560 0.22760 1.00000
Bi2 Bi 0.98500 0.14439 0.77240 1.00000
Bi3 Bi 0.48500 0.35561 0.77240 1.00000
Bi4 Bi 0.98500 0.64440 0.72760 1.00000
Bi5 Bi 0.51500 0.14439 0.27240 1.00000
Bi6 Bi 0.51500 0.64440 0.22760 1.00000
Bi7 Bi 0.48500 0.85560 0.72760 1.00000
Bi8 Bi 0.01500 0.35561 0.27240 1.00000
O1 O 0.87343 0.33511 0.69990 1.00000
O2 O 0.31017 0.02695 0.05555 1.00000
O3 O 0.18983 0.52695 0.94445 1.00000
O4 O 0.31067 0.77236 0.14240 1.00000
O5 O 0.18933 0.27236 0.85760 1.00000
O6 O 0.87343 0.83511 0.80010 1.00000
O7 O 0.18933 0.77236 0.64240 1.00000
O8 O 0.62657 0.83511 0.30010 1.00000
O9 O 0.31017 0.52695 0.44445 1.00000
O10 O 0.12657 0.66489 0.30010 1.00000
O11 O 0.62657 0.33511 0.19990 1.00000
O12 O 0.57340 0.21833 0.53123 1.00000
O13 O 0.81017 0.97305 0.44445 1.00000
O14 O 0.68933 0.72764 0.64240 1.00000
O15 O 0.16521 0.01235 0.87674 1.00000
O16 O 0.81017 0.47305 0.05555 1.00000
O17 O 0.12657 0.16489 0.19990 1.00000
O18 O 0.81067 0.22764 0.35760 1.00000
O19 O 0.07340 0.78167 0.96877 1.00000
O20 O 0.18983 0.02695 0.55555 1.00000
O21 O 0.42660 0.78167 0.46877 1.00000
O22 O 0.83479 0.98765 0.12326 1.00000
O23 O 0.68933 0.22764 0.85760 1.00000
O24 O 0.66521 0.98765 0.62326 1.00000
O25 O 0.42660 0.28167 0.03123 1.00000
O26 O 0.07340 0.28167 0.53123 1.00000
O27 O 0.68983 0.47305 0.55555 1.00000
O28 O 0.68983 0.97305 0.94445 1.00000
O29 O 0.66521 0.48765 0.87674 1.00000
O30 O 0.92660 0.71833 0.46877 1.00000
O31 O 0.92660 0.21833 0.03123 1.00000
O32 O 0.57340 0.71833 0.96877 1.00000
O33 O 0.83479 0.48765 0.37674 1.00000
O34 O 0.81067 0.72764 0.14240 1.00000
O35 O 0.31067 0.27236 0.35760 1.00000
O36 O 0.16521 0.51235 0.62326 1.00000
O37 O 0.33479 0.51235 0.12326 1.00000
O38 O 0.37343 0.16489 0.69990 1.00000
O39 O 0.33479 0.01235 0.37674 1.00000
O40 O 0.37343 0.66489 0.80010 1.00000
