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BaLaZrMoO6

Alexandria ALEX

Alex-ID: agm011668043 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
BaLaZrMoO6
Alex-ID
agm011668043
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
292.53
ų
Cell a
5.9055
Å
Cell b
5.9519
Å
Cell c
8.3226
Å
α angle
90.07
°
β angle
89.87
°
γ angle
90.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLaZrMoO6
Ba
2.00 · 10.0%
La
2.00 · 10.0%
Zr
2.00 · 10.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-3.2872
eV/atom
Corrected total energy
-177.7013
eV
Raw total energy
-162.2119
eV

Electronic Structure

Indirect band gap
2.2176
eV
Direct band gap
2.2795
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCDE6_46_spg66

Decomposition

Ba2ZrMoO6 La2Zr2O7 BaMoO3 La3MoO6 Mo

Computed at

2025-03-06 13:43:43

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: agm011668043).

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 agm011668043
data_agm011668043
_cell_length_a     5.90552
_cell_length_b     5.95193
_cell_length_c     8.32263
_cell_angle_alpha  90.07230
_cell_angle_beta   89.86908
_cell_angle_gamma  90.21807
_cell_volume       292.53104
_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 0.49455 0.52369 0.75076 1.00000
  Ba2 Ba 0.50545 0.47631 0.24924 1.00000
  La1 La 0.00686 0.03668 0.75022 1.00000
  La2 La 0.99314 0.96332 0.24978 1.00000
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  Mo1 Mo 0.50000 0.00000 0.00000 1.00000
  Mo2 Mo 0.00000 0.50000 0.50000 1.00000
  O1 O 0.79853 0.20601 0.05025 1.00000
  O2 O 0.72696 0.73381 0.46344 1.00000
  O3 O 0.20147 0.79399 0.94975 1.00000
  O4 O 0.27304 0.26619 0.53656 1.00000
  O5 O 0.72881 0.72323 0.02843 1.00000
  O6 O 0.78931 0.20592 0.44812 1.00000
  O7 O 0.27119 0.27677 0.97157 1.00000
  O8 O 0.21069 0.79408 0.55188 1.00000
  O9 O 0.59762 0.00646 0.74708 1.00000
  O10 O 0.94003 0.44704 0.75275 1.00000
  O11 O 0.40238 0.99354 0.25292 1.00000
  O12 O 0.05997 0.55296 0.24725 1.00000
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