BaMnV2CdO8
Alexandria ALEXAlex-ID: agm010912906 · Space group: Iba2 (#45)
Basic Information
Formula
BaMnV2CdO8
Alex-ID
agm010912906
Elements
5
Sites
52
Space group
Iba2 (#45)
Crystal system
orthorhombic
Volume
762.62
ų
Cell a
10.2302
Å
Cell b
10.2302
Å
Cell c
10.2302
Å
α angle
127.38
°
β angle
101.27
°
γ angle
101.39
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BaMnV2CdO8
Ba
4.00 · 7.7%
Mn
4.00 · 7.7%
V
8.00 · 15.4%
Cd
4.00 · 7.7%
O
32.00 · 61.5%
Energy & Stability
Energy above hull
0.0027
eV/atom
Formation energy
-2.4416
eV/atom
Corrected total energy
-406.6393
eV
Raw total energy
-363.9866
eV
Electronic Structure
Indirect band gap
2.3056
eV
Direct band gap
2.3121
eV
DOS at Fermi level
0.0000
Total magnetisation
20.0000
μB
Additional Information
Prototype ID
ABCD2E8_3_spg45
Decomposition
BaV2Cd2O8 BaMn2V2O8
Computed at
2024-11-08 16:21:18.028239
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: agm010912906).
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 agm010912906
data_agm010912906
_cell_length_a 10.23016
_cell_length_b 10.23016
_cell_length_c 10.23016
_cell_angle_alpha 127.38149
_cell_angle_beta 101.26918
_cell_angle_gamma 101.38860
_cell_volume 762.62442
_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 0.62039 0.37629 0.49749 1.00000
Ba2 Ba 0.62120 0.87711 0.99749 1.00000
Ba3 Ba 0.12039 0.12289 0.74410 1.00000
Ba4 Ba 0.12120 0.62371 0.24410 1.00000
Mn1 Mn 0.12416 0.70579 0.66689 1.00000
Mn2 Mn 0.46110 0.54274 0.16689 1.00000
Mn3 Mn 0.62416 0.45726 0.91836 1.00000
Mn4 Mn 0.96110 0.29421 0.41836 1.00000
V1 V 0.95443 0.00000 0.95443 1.00000
V2 V 0.45443 0.00000 0.45443 1.00000
V3 V 0.29793 0.50000 0.79793 1.00000
V4 V 0.79793 0.50000 0.29793 1.00000
V5 V 0.79544 0.91267 0.36553 1.00000
V6 V 0.29544 0.42990 0.38277 1.00000
V7 V 0.45287 0.08733 0.88277 1.00000
V8 V 0.95287 0.57010 0.86553 1.00000
Cd1 Cd 0.12417 0.04532 0.33104 1.00000
Cd2 Cd 0.78572 0.20687 0.83104 1.00000
Cd3 Cd 0.62417 0.79313 0.57885 1.00000
Cd4 Cd 0.28572 0.95468 0.07885 1.00000
O1 O 0.78383 0.82590 0.79607 1.00000
O2 O 0.47017 0.01224 0.29607 1.00000
O3 O 0.28383 0.98776 0.45793 1.00000
O4 O 0.97017 0.17410 0.95793 1.00000
O5 O 0.46598 0.49952 0.79042 1.00000
O6 O 0.79090 0.32444 0.29042 1.00000
O7 O 0.96598 0.67556 0.46646 1.00000
O8 O 0.29090 0.50048 0.96646 1.00000
O9 O 0.79250 0.07943 0.36161 1.00000
O10 O 0.46252 0.59147 0.56283 1.00000
O11 O 0.29250 0.43089 0.21307 1.00000
O12 O 0.96252 0.89969 0.37105 1.00000
O13 O 0.47136 0.10031 0.06283 1.00000
O14 O 0.78218 0.56911 0.86161 1.00000
O15 O 0.97136 0.40853 0.87105 1.00000
O16 O 0.28218 0.92057 0.71307 1.00000
O17 O 0.96037 0.07044 0.16211 1.00000
O18 O 0.59168 0.20175 0.66211 1.00000
O19 O 0.46037 0.79825 0.38993 1.00000
O20 O 0.09168 0.92956 0.88993 1.00000
O21 O 0.29424 0.69631 0.84481 1.00000
O22 O 0.64850 0.55057 0.34481 1.00000
O23 O 0.79424 0.44943 0.09793 1.00000
O24 O 0.14850 0.30369 0.59793 1.00000
O25 O 0.64878 0.70846 0.16928 1.00000
O26 O 0.29505 0.22689 0.32061 1.00000
O27 O 0.14878 0.47950 0.44031 1.00000
O28 O 0.79505 0.97445 0.56817 1.00000
O29 O 0.59372 0.02555 0.82061 1.00000
O30 O 0.96082 0.52050 0.66928 1.00000
O31 O 0.09372 0.77311 0.06817 1.00000
O32 O 0.46082 0.29154 0.94031 1.00000
