Ca2La3Zr2V2O15
Alexandria ALEXAlex-ID: agm010143789 · Space group: P-1 (#2)
Basic Information
Formula
Ca2La3Zr2V2O15
Alex-ID
agm010143789
Elements
5
Sites
48
Space group
P-1 (#2)
Crystal system
triclinic
Volume
639.26
ų
Cell a
5.6611
Å
Cell b
5.6535
Å
Cell c
22.9325
Å
α angle
90.09
°
β angle
90.32
°
γ angle
119.42
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca2La3Zr2V2O15
Ca
4.00 · 8.3%
La
6.00 · 12.5%
Zr
4.00 · 8.3%
V
4.00 · 8.3%
O
30.00 · 62.5%
Energy & Stability
Energy above hull
0.0896
eV/atom
Formation energy
-3.4029
eV/atom
Corrected total energy
-420.3255
eV
Raw total energy
-392.5288
eV
Electronic Structure
Indirect band gap
1.3225
eV
Direct band gap
1.3446
eV
DOS at Fermi level
-0.0029
Total magnetisation
2.0000
μB
Additional Information
Prototype ID
A2B2C2D3E15_0_spg165
Decomposition
Ca3V2O8 LaVO4 La2Zr2O7 LaVO3 La2O3
Computed at
2024-07-12 07:19:04.570802
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: agm010143789).
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 agm010143789
data_agm010143789
_cell_length_a 5.66107
_cell_length_b 5.65351
_cell_length_c 22.93252
_cell_angle_alpha 90.09044
_cell_angle_beta 90.32464
_cell_angle_gamma 119.42475
_cell_volume 639.25652
_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
Ca1 Ca 0.66831 0.33402 0.51761 1.00000
Ca2 Ca 0.33169 0.66598 0.48239 1.00000
Ca3 Ca 0.33416 0.66762 0.98203 1.00000
Ca4 Ca 0.66584 0.33238 0.01797 1.00000
La1 La 0.65502 0.32613 0.86203 1.00000
La2 La 0.34498 0.67387 0.13797 1.00000
La3 La 0.33505 0.66714 0.63736 1.00000
La4 La 0.66495 0.33286 0.36264 1.00000
La5 La 0.01373 0.01930 0.74707 1.00000
La6 La 0.98627 0.98070 0.25293 1.00000
Zr1 Zr 0.00342 0.00377 0.59054 1.00000
Zr2 Zr 0.99658 0.99623 0.40946 1.00000
Zr3 Zr 0.99424 0.99152 0.90977 1.00000
Zr4 Zr 0.00576 0.00848 0.09023 1.00000
V1 V 0.67837 0.34143 0.69846 1.00000
V2 V 0.32163 0.65857 0.30154 1.00000
V3 V 0.32719 0.66042 0.80156 1.00000
V4 V 0.67281 0.33958 0.19844 1.00000
O1 O 0.44239 0.47875 0.75009 1.00000
O2 O 0.55761 0.52125 0.24991 1.00000
O3 O 0.62618 0.10323 0.75909 1.00000
O4 O 0.37382 0.89677 0.24091 1.00000
O5 O 0.07585 0.62612 0.74589 1.00000
O6 O 0.92415 0.37388 0.25411 1.00000
O7 O 0.29282 0.35317 0.55777 1.00000
O8 O 0.70718 0.64683 0.44223 1.00000
O9 O 0.65015 0.93820 0.55715 1.00000
O10 O 0.71006 0.06487 0.94289 1.00000
O11 O 0.34985 0.06180 0.44285 1.00000
O12 O 0.28994 0.93513 0.05711 1.00000
O13 O 0.06342 0.70743 0.55842 1.00000
O14 O 0.34887 0.28902 0.94126 1.00000
O15 O 0.93658 0.29257 0.44158 1.00000
O16 O 0.65113 0.71098 0.05874 1.00000
O17 O 0.93421 0.64551 0.94352 1.00000
O18 O 0.06579 0.35449 0.05648 1.00000
O19 O 0.91442 0.23459 0.66018 1.00000
O20 O 0.08558 0.76541 0.33982 1.00000
O21 O 0.77744 0.67490 0.66144 1.00000
O22 O 0.11384 0.35913 0.84089 1.00000
O23 O 0.22256 0.32510 0.33856 1.00000
O24 O 0.88616 0.64087 0.15911 1.00000
O25 O 0.34028 0.10203 0.66126 1.00000
O26 O 0.23820 0.90555 0.84164 1.00000
O27 O 0.65972 0.89797 0.33874 1.00000
O28 O 0.76180 0.09445 0.15836 1.00000
O29 O 0.67044 0.78297 0.84035 1.00000
O30 O 0.32956 0.21703 0.15965 1.00000
