Ca2Zn3Te2(AsO7)2
Alexandria ALEXAlex-ID: agm010128620 · Space group: P2_1/c (#14)
Basic Information
Formula
Ca2Zn3Te2(AsO7)2
Alex-ID
agm010128620
Elements
5
Sites
46
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
655.01
ų
Cell a
7.9742
Å
Cell b
5.2675
Å
Cell c
15.5968
Å
α angle
88.89
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca2Zn3Te2(AsO7)2
Ca
4.00 · 8.7%
Zn
6.00 · 13.0%
Te
4.00 · 8.7%
As
4.00 · 8.7%
O
28.00 · 60.9%
Energy & Stability
Energy above hull
0.0069
eV/atom
Formation energy
-2.0677
eV/atom
Corrected total energy
-280.7860
eV
Raw total energy
-261.1219
eV
Electronic Structure
Indirect band gap
3.5080
eV
Direct band gap
3.5912
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB
Additional Information
Prototype ID
A2B2C2D3E14_8_spg14
Decomposition
CaZn2(AsO4)2 CaTe2O5 ZnO
Computed at
2024-11-02 10:35:49.081371
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: agm010128620).
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 agm010128620
data_agm010128620
_cell_length_a 7.97419
_cell_length_b 5.26754
_cell_length_c 15.59683
_cell_angle_alpha 88.89320
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 655.01267
_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 0.43274 0.49205 0.79972 1.00000
Ca2 Ca 0.93274 0.50795 0.70028 1.00000
Ca3 Ca 0.56726 0.50795 0.20028 1.00000
Ca4 Ca 0.06726 0.49205 0.29972 1.00000
Zn1 Zn 0.10288 0.99815 0.88411 1.00000
Zn2 Zn 0.60288 0.00185 0.61589 1.00000
Zn3 Zn 0.89712 0.00185 0.11589 1.00000
Zn4 Zn 0.39712 0.99815 0.38411 1.00000
Zn5 Zn 0.50000 0.00000 0.00000 1.00000
Zn6 Zn 0.00000 0.00000 0.50000 1.00000
Te1 Te 0.23317 0.51341 0.00378 1.00000
Te2 Te 0.73317 0.48659 0.49622 1.00000
Te3 Te 0.76683 0.48659 0.99622 1.00000
Te4 Te 0.26683 0.51341 0.50378 1.00000
As1 As 0.23172 0.94463 0.69496 1.00000
As2 As 0.73172 0.05537 0.80504 1.00000
As3 As 0.76828 0.05537 0.30504 1.00000
As4 As 0.26828 0.94463 0.19496 1.00000
O1 O 0.16344 0.76929 0.78410 1.00000
O2 O 0.66344 0.23071 0.71590 1.00000
O3 O 0.83656 0.23071 0.21590 1.00000
O4 O 0.33656 0.76929 0.28410 1.00000
O5 O 0.25935 0.26647 0.91562 1.00000
O6 O 0.75935 0.73353 0.58438 1.00000
O7 O 0.74065 0.73353 0.08438 1.00000
O8 O 0.24065 0.26647 0.41562 1.00000
O9 O 0.40209 0.70758 0.94112 1.00000
O10 O 0.90209 0.29242 0.55888 1.00000
O11 O 0.59791 0.29242 0.05888 1.00000
O12 O 0.09791 0.70758 0.44112 1.00000
O13 O 0.42740 0.81137 0.68043 1.00000
O14 O 0.92740 0.18863 0.81957 1.00000
O15 O 0.57260 0.18863 0.31957 1.00000
O16 O 0.07260 0.81137 0.18043 1.00000
O17 O 0.10192 0.84240 0.61423 1.00000
O18 O 0.60192 0.15760 0.88577 1.00000
O19 O 0.89808 0.15760 0.38577 1.00000
O20 O 0.39808 0.84240 0.11423 1.00000
O21 O 0.23273 0.26508 0.70775 1.00000
O22 O 0.73273 0.73492 0.79225 1.00000
O23 O 0.76727 0.73492 0.29225 1.00000
O24 O 0.26727 0.26508 0.20775 1.00000
O25 O 0.05058 0.72774 0.96753 1.00000
O26 O 0.55058 0.27226 0.53247 1.00000
O27 O 0.94942 0.27226 0.03247 1.00000
O28 O 0.44942 0.72774 0.46753 1.00000
