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Ca4La2Zr3Ta2O18

Alexandria ALEX

Alex-ID: agm010162272 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ca4La2Zr3Ta2O18
Alex-ID
agm010162272
Elements
5
Sites
29
Space group
R-3 (#148)
Crystal system
trigonal
Volume
394.14
ų
Cell a
5.7147
Å
Cell b
5.7153
Å
Cell c
14.3185
Å
α angle
89.99
°
β angle
101.51
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4La2Zr3Ta2O18
Ca
4.00 · 13.8%
La
2.00 · 6.9%
Zr
3.00 · 10.3%
Ta
2.00 · 6.9%
O
18.00 · 62.1%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-3.6618
eV/atom
Corrected total energy
-262.6513
eV
Raw total energy
-250.0100
eV

Electronic Structure

Indirect band gap
4.0354
eV
Direct band gap
4.0598
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4E18_1_spg166

Decomposition

La2Zr2O7 Ca4Ta2O9 CaZrO3 Ca2Ta2O7

Computed at

2025-03-01 11:33:13

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: agm010162272).

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 agm010162272
data_agm010162272
_cell_length_a     5.71468
_cell_length_b     5.71531
_cell_length_c     14.31848
_cell_angle_alpha  89.99484
_cell_angle_beta   101.51126
_cell_angle_gamma  119.99374
_cell_volume       394.13589
_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 0.74279 0.87134 0.61324 1.00000
  Ca2 Ca 0.35561 0.67787 0.03343 1.00000
  Ca3 Ca 0.64439 0.32213 0.96657 1.00000
  Ca4 Ca 0.25721 0.12866 0.38676 1.00000
  La1 La 0.18123 0.59059 0.77161 1.00000
  La2 La 0.81877 0.40941 0.22839 1.00000
  Zr1 Zr 0.55524 0.77749 0.33349 1.00000
  Zr2 Zr 0.00000 0.50000 0.50000 1.00000
  Zr3 Zr 0.44476 0.22251 0.66651 1.00000
  Ta1 Ta 0.90117 0.95056 0.85158 1.00000
  Ta2 Ta 0.09883 0.04944 0.14842 1.00000
  O1 O 0.23724 0.39330 0.24897 1.00000
  O2 O 0.40493 0.01150 0.24892 1.00000
  O3 O 0.85489 0.84371 0.24898 1.00000
  O4 O 0.20690 0.90307 0.91015 1.00000
  O5 O 0.00730 0.30374 0.91014 1.00000
  O6 O 0.60679 0.70354 0.91023 1.00000
  O7 O 0.73570 0.27023 0.59025 1.00000
  O8 O 0.32102 0.46467 0.58940 1.00000
  O9 O 0.12610 0.85632 0.58954 1.00000
  O10 O 0.67898 0.53533 0.41060 1.00000
  O11 O 0.87390 0.14368 0.41046 1.00000
  O12 O 0.26430 0.72977 0.40975 1.00000
  O13 O 0.39321 0.29646 0.08977 1.00000
  O14 O 0.79310 0.09693 0.08985 1.00000
  O15 O 0.99270 0.69626 0.08986 1.00000
  O16 O 0.14511 0.15629 0.75102 1.00000
  O17 O 0.76276 0.60670 0.75103 1.00000
  O18 O 0.59507 0.98850 0.75108 1.00000
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