Cr2(MoO4)3
Alexandria ALEXAlex-ID: agm005285174 · Space group: Pbcn (#60)
Basic Information
Formula
Cr2(MoO4)3
Alex-ID
agm005285174
Elements
3
Sites
68
Space group
Pbcn (#60)
Crystal system
orthorhombic
Volume
1,162.24
ų
Cell a
9.3920
Å
Cell b
9.4858
Å
Cell c
13.0456
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cr2(MoO4)3
Cr
8.00 · 11.8%
Mo
12.00 · 17.6%
O
48.00 · 70.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.1496
eV/atom
Corrected total energy
-591.1248
eV
Raw total energy
-498.9389
eV
Electronic Structure
Indirect band gap
2.6590
eV
Direct band gap
2.6590
eV
DOS at Fermi level
0.0000
Total magnetisation
23.9973
μB
Additional Information
Prototype ID
A2B3C12_3_spg14
Decomposition
Cr2(MoO4)3
Computed at
2023-01-01 22:41:50.517677
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: agm005285174).
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 agm005285174
data_agm005285174
_cell_length_a 9.39201
_cell_length_b 9.48582
_cell_length_c 13.04558
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1162.24234
_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
Cr1 Cr 0.24992 0.53558 0.61834 1.00000
Cr2 Cr 0.75008 0.03558 0.61834 1.00000
Cr3 Cr 0.25008 0.03558 0.88166 1.00000
Cr4 Cr 0.25008 0.46442 0.11834 1.00000
Cr5 Cr 0.74992 0.53558 0.88166 1.00000
Cr6 Cr 0.74992 0.96442 0.11834 1.00000
Cr7 Cr 0.24992 0.96442 0.38166 1.00000
Cr8 Cr 0.75008 0.46442 0.38166 1.00000
Mo1 Mo 0.10357 0.61840 0.35475 1.00000
Mo2 Mo 0.02573 0.75000 0.00000 1.00000
Mo3 Mo 0.97427 0.25000 0.00000 1.00000
Mo4 Mo 0.89643 0.11840 0.35475 1.00000
Mo5 Mo 0.89643 0.38160 0.64525 1.00000
Mo6 Mo 0.60357 0.88160 0.85475 1.00000
Mo7 Mo 0.47427 0.25000 0.50000 1.00000
Mo8 Mo 0.39643 0.11840 0.14525 1.00000
Mo9 Mo 0.52573 0.75000 0.50000 1.00000
Mo10 Mo 0.10357 0.88160 0.64525 1.00000
Mo11 Mo 0.39643 0.38160 0.85475 1.00000
Mo12 Mo 0.60357 0.61840 0.14525 1.00000
O1 O 0.82023 0.42559 0.52377 1.00000
O2 O 0.91448 0.90675 0.64130 1.00000
O3 O 0.67977 0.92559 0.97623 1.00000
O4 O 0.08531 0.16543 0.90648 1.00000
O5 O 0.67977 0.57441 0.02377 1.00000
O6 O 0.41469 0.66543 0.59352 1.00000
O7 O 0.08552 0.40675 0.64130 1.00000
O8 O 0.32023 0.07441 0.02377 1.00000
O9 O 0.36380 0.30143 0.17140 1.00000
O10 O 0.13620 0.80143 0.32860 1.00000
O11 O 0.41448 0.90675 0.85870 1.00000
O12 O 0.08531 0.33457 0.09352 1.00000
O13 O 0.13415 0.87622 0.93491 1.00000
O14 O 0.86380 0.30143 0.32860 1.00000
O15 O 0.63620 0.69857 0.82860 1.00000
O16 O 0.91469 0.83457 0.09352 1.00000
O17 O 0.86585 0.12378 0.06509 1.00000
O18 O 0.36380 0.19857 0.82860 1.00000
O19 O 0.58552 0.09325 0.14130 1.00000
O20 O 0.08552 0.09325 0.35870 1.00000
O21 O 0.17977 0.57441 0.47623 1.00000
O22 O 0.81902 0.00719 0.25883 1.00000
O23 O 0.41469 0.83457 0.40648 1.00000
O24 O 0.36585 0.12378 0.43491 1.00000
O25 O 0.32023 0.42559 0.97623 1.00000
O26 O 0.86380 0.19857 0.67140 1.00000
O27 O 0.91448 0.59325 0.35870 1.00000
O28 O 0.13620 0.69857 0.67140 1.00000
O29 O 0.86585 0.37622 0.93491 1.00000
O30 O 0.36585 0.37622 0.56509 1.00000
O31 O 0.41448 0.59325 0.14130 1.00000
O32 O 0.18098 0.50719 0.25883 1.00000
O33 O 0.63620 0.80143 0.17140 1.00000
O34 O 0.18098 0.99281 0.74117 1.00000
O35 O 0.82023 0.07441 0.47623 1.00000
O36 O 0.58552 0.40675 0.85870 1.00000
O37 O 0.17977 0.92559 0.52377 1.00000
O38 O 0.31902 0.49281 0.75883 1.00000
O39 O 0.58531 0.33457 0.40648 1.00000
O40 O 0.81902 0.49281 0.74117 1.00000
O41 O 0.68098 0.50719 0.24117 1.00000
O42 O 0.91469 0.66543 0.90648 1.00000
O43 O 0.63415 0.62378 0.43491 1.00000
O44 O 0.31902 0.00719 0.24117 1.00000
O45 O 0.63415 0.87622 0.56509 1.00000
O46 O 0.13415 0.62378 0.06509 1.00000
O47 O 0.58531 0.16543 0.59352 1.00000
O48 O 0.68098 0.99281 0.75883 1.00000
