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Ba3NdCr2(MoO6)2

Alexandria ALEX

Alex-ID: agm010864664 · Space group: C2 (#5)

Basic Information

Formula
Ba3NdCr2(MoO6)2
Alex-ID
agm010864664
Elements
5
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
267.92
ų
Cell a
5.7459
Å
Cell b
5.7459
Å
Cell c
8.1175
Å
α angle
89.91
°
β angle
89.91
°
γ angle
88.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3NdCr2(MoO6)2
Ba
3.00 · 15.0%
Nd
1.00 · 5.0%
Cr
2.00 · 10.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0606
eV/atom
Formation energy
-2.7252
eV/atom
Corrected total energy
-165.4518
eV
Raw total energy
-145.9363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
4.2799
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

NdCrO3 Ba3Cr2MoO9 BaMoO3

Computed at

2024-05-04 16:33:55.176328

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: agm010864664).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010864664
data_agm010864664
_cell_length_a     5.74587
_cell_length_b     5.74587
_cell_length_c     8.11746
_cell_angle_alpha  89.91182
_cell_angle_beta   89.91182
_cell_angle_gamma  88.62784
_cell_volume       267.92078
_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 0.01027 0.98973 0.00000 1.00000
  Ba2 Ba 0.50231 0.49769 0.00000 1.00000
  Ba3 Ba 0.99597 0.00403 0.50000 1.00000
  Nd1 Nd 0.47666 0.52334 0.50000 1.00000
  Cr1 Cr 0.99910 0.49858 0.74686 1.00000
  Cr2 Cr 0.50142 0.00090 0.25314 1.00000
  Mo1 Mo 0.99828 0.49766 0.25217 1.00000
  Mo2 Mo 0.50234 0.00172 0.74783 1.00000
  O1 O 0.76062 0.76303 0.74399 1.00000
  O2 O 0.27349 0.73141 0.24379 1.00000
  O3 O 0.24449 0.23693 0.74270 1.00000
  O4 O 0.71495 0.27754 0.29175 1.00000
  O5 O 0.26859 0.72651 0.75621 1.00000
  O6 O 0.76307 0.75551 0.25730 1.00000
  O7 O 0.72246 0.28505 0.70825 1.00000
  O8 O 0.23697 0.23938 0.25601 1.00000
  O9 O 0.98161 0.47771 0.00048 1.00000
  O10 O 0.48275 0.94851 0.49865 1.00000
  O11 O 0.05149 0.51725 0.50135 1.00000
  O12 O 0.52229 0.01839 0.99952 1.00000
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