CaTa7O19
Alexandria ALEXAlex-ID: agm008296988 · Space group: C222_1 (#20)
Basic Information
Formula
CaTa7O19
Alex-ID
agm008296988
Elements
3
Sites
54
Space group
C222_1 (#20)
Crystal system
orthorhombic
Volume
700.10
ų
Cell a
6.2272
Å
Cell b
20.0159
Å
Cell c
6.4191
Å
α angle
90.00
°
β angle
118.95
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CaTa7O19
Ca
2.00 · 3.7%
Ta
14.00 · 25.9%
O
38.00 · 70.4%
Energy & Stability
Energy above hull
0.0426
eV/atom
Formation energy
-3.2978
eV/atom
Corrected total energy
-536.4314
eV
Raw total energy
-509.7444
eV
Electronic Structure
Indirect band gap
0.0891
eV
Direct band gap
0.1103
eV
DOS at Fermi level
15.8831
Total magnetisation
2.1645
μB
Additional Information
Prototype ID
AB7C19_4_spg182
Decomposition
CaO10 CaTa4O11 Ta2O5
Computed at
2024-12-08 15:08:44.454395
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: agm008296988).
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 agm008296988
data_agm008296988
_cell_length_a 6.22724
_cell_length_b 20.01594
_cell_length_c 6.41909
_cell_angle_alpha 90.00000
_cell_angle_beta 118.95281
_cell_angle_gamma 90.00000
_cell_volume 700.10361
_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 0.66779 0.24998 0.33613 1.00000
Ca2 Ca 0.33221 0.74998 0.66387 1.00000
Ta1 Ta 0.63001 0.90361 0.99652 1.00000
Ta2 Ta 0.99616 0.90374 0.65235 1.00000
Ta3 Ta 0.34126 0.90443 0.34261 1.00000
Ta4 Ta 0.36700 0.59635 0.99638 1.00000
Ta5 Ta 0.00182 0.59554 0.34301 1.00000
Ta6 Ta 0.65724 0.59618 0.65277 1.00000
Ta7 Ta 0.36999 0.40361 0.00348 1.00000
Ta8 Ta 0.00384 0.40374 0.34765 1.00000
Ta9 Ta 0.65874 0.40443 0.65739 1.00000
Ta10 Ta 0.63300 0.09635 0.00362 1.00000
Ta11 Ta 0.99818 0.09554 0.65699 1.00000
Ta12 Ta 0.34276 0.09618 0.34723 1.00000
Ta13 Ta 0.33545 0.24998 0.67155 1.00000
Ta14 Ta 0.66455 0.74998 0.32845 1.00000
O1 O 0.26696 0.09723 0.00472 1.00000
O2 O 0.99569 0.09866 0.22702 1.00000
O3 O 0.77526 0.09679 0.77789 1.00000
O4 O 0.73726 0.40267 0.00478 1.00000
O5 O 0.00224 0.40327 0.77697 1.00000
O6 O 0.22982 0.40120 0.22610 1.00000
O7 O 0.73304 0.59723 0.99528 1.00000
O8 O 0.00431 0.59866 0.77298 1.00000
O9 O 0.22474 0.59679 0.22211 1.00000
O10 O 0.26274 0.90267 0.99522 1.00000
O11 O 0.99776 0.90327 0.22303 1.00000
O12 O 0.77018 0.90120 0.77390 1.00000
O13 O 0.43291 0.69331 0.05314 1.00000
O14 O 0.94811 0.69217 0.37681 1.00000
O15 O 0.61307 0.69212 0.55915 1.00000
O16 O 0.62106 0.80665 0.05308 1.00000
O17 O 0.94651 0.80780 0.55885 1.00000
O18 O 0.42927 0.80778 0.37683 1.00000
O19 O 0.56709 0.19331 0.94686 1.00000
O20 O 0.05189 0.19217 0.62319 1.00000
O21 O 0.38693 0.19212 0.44085 1.00000
O22 O 0.37894 0.30665 0.94692 1.00000
O23 O 0.05349 0.30780 0.44115 1.00000
O24 O 0.57073 0.30778 0.62317 1.00000
O25 O 0.67293 0.10944 0.34095 1.00000
O26 O 0.33557 0.08668 0.66462 1.00000
O27 O 0.32876 0.41330 0.66431 1.00000
O28 O 0.66714 0.39049 0.34080 1.00000
O29 O 0.32707 0.60944 0.65905 1.00000
O30 O 0.66443 0.58668 0.33538 1.00000
O31 O 0.67124 0.91330 0.33569 1.00000
O32 O 0.33286 0.89049 0.65920 1.00000
O33 O 0.60490 0.99997 0.99994 1.00000
O34 O 0.00119 0.99974 0.60723 1.00000
O35 O 0.39399 0.00021 0.39281 1.00000
O36 O 0.39510 0.49997 0.00006 1.00000
O37 O 0.99881 0.49974 0.39277 1.00000
O38 O 0.60601 0.50021 0.60719 1.00000
