Ba2LaMoO6
Alexandria ALEXAlex-ID: agm011121192 · Space group: P-1 (#2)
Basic Information
Formula
Ba2LaMoO6
Alex-ID
agm011121192
Elements
4
Sites
50
Space group
P-1 (#2)
Crystal system
triclinic
Volume
824.59
ų
Cell a
6.1619
Å
Cell b
6.2056
Å
Cell c
25.2576
Å
α angle
91.10
°
β angle
96.23
°
γ angle
120.45
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba2LaMoO6
Ba
10.00 · 20.0%
La
5.00 · 10.0%
Mo
5.00 · 10.0%
O
30.00 · 60.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.0453
eV/atom
Corrected total energy
-399.0334
eV
Raw total energy
-360.3097
eV
Electronic Structure
Indirect band gap
1.2669
eV
Direct band gap
1.2669
eV
DOS at Fermi level
-0.0017
Total magnetisation
5.0000
μB
Additional Information
Prototype ID
ABC2D6_2692_spg12
Decomposition
Ba2LaMoO6
Computed at
2025-03-08 08:24:41
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: agm011121192).
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 agm011121192
data_agm011121192
_cell_length_a 6.16195
_cell_length_b 6.20558
_cell_length_c 25.25760
_cell_angle_alpha 91.09637
_cell_angle_beta 96.22514
_cell_angle_gamma 120.45054
_cell_volume 824.58611
_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 0.49726 0.24998 0.25074 1.00000
Ba2 Ba 0.91305 0.46668 0.84971 1.00000
Ba3 Ba 0.30882 0.66178 0.44935 1.00000
Ba4 Ba 0.70471 0.85281 0.05000 1.00000
Ba5 Ba 0.10174 0.05471 0.65056 1.00000
Ba6 Ba 0.08695 0.53332 0.15029 1.00000
Ba7 Ba 0.50274 0.75002 0.74926 1.00000
Ba8 Ba 0.89826 0.94529 0.34944 1.00000
Ba9 Ba 0.29529 0.14719 0.95000 1.00000
Ba10 Ba 0.69118 0.33822 0.55065 1.00000
La1 La 0.79936 0.89562 0.19939 1.00000
La2 La 0.59676 0.29983 0.40088 1.00000
La3 La 0.40324 0.70017 0.59912 1.00000
La4 La 0.20064 0.10438 0.80061 1.00000
La5 La 0.00000 0.50000 0.00000 1.00000
Mo1 Mo 0.39734 0.19516 0.09995 1.00000
Mo2 Mo 0.80225 0.40244 0.70001 1.00000
Mo3 Mo 0.19775 0.59756 0.29999 1.00000
Mo4 Mo 0.60266 0.80484 0.90005 1.00000
Mo5 Mo 0.00000 0.00000 0.50000 1.00000
O1 O 0.96731 0.70112 0.25644 1.00000
O2 O 0.39304 0.93055 0.85708 1.00000
O3 O 0.78779 0.12497 0.45719 1.00000
O4 O 0.18543 0.31798 0.05611 1.00000
O5 O 0.57235 0.50645 0.65653 1.00000
O6 O 0.60696 0.06945 0.14292 1.00000
O7 O 0.03269 0.29888 0.74356 1.00000
O8 O 0.42765 0.49355 0.34347 1.00000
O9 O 0.81457 0.68202 0.94389 1.00000
O10 O 0.21221 0.87503 0.54281 1.00000
O11 O 0.33321 0.90734 0.35303 1.00000
O12 O 0.11850 0.27830 0.55435 1.00000
O13 O 0.93739 0.71188 0.75319 1.00000
O14 O 0.72445 0.08630 0.95403 1.00000
O15 O 0.51373 0.47428 0.15379 1.00000
O16 O 0.06261 0.28812 0.24681 1.00000
O17 O 0.88150 0.72170 0.44565 1.00000
O18 O 0.66679 0.09266 0.64697 1.00000
O19 O 0.48627 0.52572 0.84621 1.00000
O20 O 0.27555 0.91370 0.04597 1.00000
O21 O 0.92354 0.40139 0.34186 1.00000
O22 O 0.69890 0.78247 0.54028 1.00000
O23 O 0.52835 0.20626 0.74200 1.00000
O24 O 0.30126 0.59114 0.94009 1.00000
O25 O 0.09467 0.97892 0.14023 1.00000
O26 O 0.69874 0.40886 0.05991 1.00000
O27 O 0.47165 0.79374 0.25800 1.00000
O28 O 0.30110 0.21753 0.45972 1.00000
O29 O 0.07646 0.59861 0.65814 1.00000
O30 O 0.90533 0.02108 0.85977 1.00000
