BaCa2Ni(MoO4)4
Alexandria ALEXAlex-ID: agm010264804 · Space group: C2/c (#15)
Basic Information
Formula
BaCa2Ni(MoO4)4
Alex-ID
agm010264804
Elements
5
Sites
48
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
672.81
ų
Cell a
7.0776
Å
Cell b
7.0776
Å
Cell c
19.4805
Å
α angle
89.77
°
β angle
90.23
°
γ angle
43.59
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BaCa2Ni(MoO4)4
Ba
2.00 · 4.2%
Ca
4.00 · 8.3%
Ni
2.00 · 4.2%
Mo
8.00 · 16.7%
O
32.00 · 66.7%
Energy & Stability
Energy above hull
0.0175
eV/atom
Formation energy
-2.4386
eV/atom
Corrected total energy
-385.7881
eV
Raw total energy
-330.7388
eV
Electronic Structure
Indirect band gap
3.2240
eV
Direct band gap
3.2299
eV
DOS at Fermi level
0.0000
Total magnetisation
3.7962
μB
Additional Information
Prototype ID
ABC2D4E16_0_spg15
Decomposition
NiMoO4 CaMoO4 BaMoO4
Computed at
2024-12-31 18:44:11
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: agm010264804).
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 agm010264804
data_agm010264804
_cell_length_a 7.07763
_cell_length_b 7.07763
_cell_length_c 19.48050
_cell_angle_alpha 89.77472
_cell_angle_beta 90.22528
_cell_angle_gamma 43.59175
_cell_volume 672.81420
_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 0.52735 0.52735 0.25000 1.00000
Ba2 Ba 0.47265 0.47265 0.75000 1.00000
Ca1 Ca 0.64457 0.64304 0.46806 1.00000
Ca2 Ca 0.35543 0.35696 0.53194 1.00000
Ca3 Ca 0.64304 0.64457 0.03194 1.00000
Ca4 Ca 0.35696 0.35543 0.96806 1.00000
Ni1 Ni 0.81746 0.81746 0.25000 1.00000
Ni2 Ni 0.18254 0.18254 0.75000 1.00000
Mo1 Mo 0.94271 0.93449 0.09416 1.00000
Mo2 Mo 0.05729 0.06551 0.90584 1.00000
Mo3 Mo 0.93449 0.94271 0.40584 1.00000
Mo4 Mo 0.06551 0.05729 0.59416 1.00000
Mo5 Mo 0.23610 0.24201 0.15111 1.00000
Mo6 Mo 0.76390 0.75799 0.84889 1.00000
Mo7 Mo 0.24201 0.23610 0.34889 1.00000
Mo8 Mo 0.75799 0.76390 0.65111 1.00000
O1 O 0.90425 0.38059 0.13936 1.00000
O2 O 0.09575 0.61941 0.86064 1.00000
O3 O 0.38059 0.90425 0.36064 1.00000
O4 O 0.61941 0.09575 0.63936 1.00000
O5 O 0.98258 0.68249 0.04996 1.00000
O6 O 0.01742 0.31751 0.95004 1.00000
O7 O 0.68249 0.98258 0.45004 1.00000
O8 O 0.31751 0.01742 0.54996 1.00000
O9 O 0.23137 0.73311 0.46131 1.00000
O10 O 0.76863 0.26689 0.53869 1.00000
O11 O 0.73311 0.23137 0.03869 1.00000
O12 O 0.26689 0.76863 0.96131 1.00000
O13 O 0.06126 0.76439 0.32271 1.00000
O14 O 0.93874 0.23561 0.67729 1.00000
O15 O 0.76439 0.06126 0.17729 1.00000
O16 O 0.23561 0.93874 0.82271 1.00000
O17 O 0.11096 0.41331 0.42949 1.00000
O18 O 0.88904 0.58669 0.57051 1.00000
O19 O 0.41331 0.11096 0.07051 1.00000
O20 O 0.58669 0.88904 0.92949 1.00000
O21 O 0.95319 0.45211 0.28903 1.00000
O22 O 0.04681 0.54789 0.71097 1.00000
O23 O 0.45211 0.95319 0.21097 1.00000
O24 O 0.54789 0.04681 0.78903 1.00000
O25 O 0.17208 0.52212 0.18596 1.00000
O26 O 0.82792 0.47788 0.81404 1.00000
O27 O 0.52212 0.17208 0.31404 1.00000
O28 O 0.47788 0.82792 0.68596 1.00000
O29 O 0.19769 0.72833 0.60706 1.00000
O30 O 0.80231 0.27167 0.39294 1.00000
O31 O 0.72833 0.19769 0.89294 1.00000
O32 O 0.27167 0.80231 0.10706 1.00000
