Ca4TaAlO8
Alexandria ALEXAlex-ID: agm018599285 · Space group: P2_1/c (#14)
Basic Information
Formula
Ca4TaAlO8
Alex-ID
agm018599285
Elements
4
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
760.15
ų
Cell a
11.1815
Å
Cell b
5.6396
Å
Cell c
14.1702
Å
α angle
90.00
°
β angle
121.71
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca4TaAlO8
Ca
16.00 · 28.6%
Ta
4.00 · 7.1%
Al
4.00 · 7.1%
O
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0154
eV/atom
Formation energy
-3.4319
eV/atom
Corrected total energy
-445.2771
eV
Raw total energy
-422.8038
eV
Electronic Structure
Indirect band gap
3.8808
eV
Direct band gap
3.9123
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0004
μB
Additional Information
Prototype ID
ABC4D8_45_spg14
Decomposition
Ca4Ta2O9 CaO Ca11Al14O32
Computed at
2024-12-23 07:02:37
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: agm018599285).
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 agm018599285
data_agm018599285
_cell_length_a 11.18147
_cell_length_b 5.63958
_cell_length_c 14.17015
_cell_angle_alpha 90.00000
_cell_angle_beta 121.71176
_cell_angle_gamma 90.00000
_cell_volume 760.14793
_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 0.93739 0.25503 0.40801 1.00000
Ca2 Ca 0.06261 0.75503 0.09199 1.00000
Ca3 Ca 0.06261 0.74497 0.59199 1.00000
Ca4 Ca 0.93739 0.24497 0.90801 1.00000
Ca5 Ca 0.39113 0.72885 0.07420 1.00000
Ca6 Ca 0.60887 0.22885 0.42580 1.00000
Ca7 Ca 0.60887 0.27115 0.92580 1.00000
Ca8 Ca 0.39113 0.77115 0.57420 1.00000
Ca9 Ca 0.25902 0.22618 0.39007 1.00000
Ca10 Ca 0.74098 0.72618 0.10993 1.00000
Ca11 Ca 0.74098 0.77382 0.60993 1.00000
Ca12 Ca 0.25902 0.27382 0.89007 1.00000
Ca13 Ca 0.29068 0.27149 0.64355 1.00000
Ca14 Ca 0.70932 0.77149 0.85645 1.00000
Ca15 Ca 0.70932 0.72851 0.35645 1.00000
Ca16 Ca 0.29068 0.22851 0.14355 1.00000
Ta1 Ta 0.07970 0.74737 0.86735 1.00000
Ta2 Ta 0.92030 0.24737 0.63265 1.00000
Ta3 Ta 0.92030 0.25263 0.13265 1.00000
Ta4 Ta 0.07970 0.75263 0.36735 1.00000
Al1 Al 0.38699 0.78600 0.82847 1.00000
Al2 Al 0.61301 0.28600 0.67153 1.00000
Al3 Al 0.61301 0.21400 0.17153 1.00000
Al4 Al 0.38699 0.71400 0.32847 1.00000
O1 O 0.44078 0.32356 0.07838 1.00000
O2 O 0.55922 0.82356 0.42162 1.00000
O3 O 0.55922 0.67644 0.92162 1.00000
O4 O 0.44078 0.17644 0.57838 1.00000
O5 O 0.91950 0.67264 0.37569 1.00000
O6 O 0.08050 0.17264 0.12431 1.00000
O7 O 0.08050 0.32736 0.62431 1.00000
O8 O 0.91950 0.82736 0.87569 1.00000
O9 O 0.26969 0.68639 0.87316 1.00000
O10 O 0.73031 0.18639 0.62684 1.00000
O11 O 0.73031 0.31361 0.12684 1.00000
O12 O 0.26969 0.81361 0.37316 1.00000
O13 O 0.68137 0.32367 0.30681 1.00000
O14 O 0.31863 0.82367 0.19319 1.00000
O15 O 0.31863 0.67633 0.69319 1.00000
O16 O 0.68137 0.17633 0.80681 1.00000
O17 O 0.61246 0.89558 0.17452 1.00000
O18 O 0.38754 0.39558 0.32548 1.00000
O19 O 0.38754 0.10442 0.82548 1.00000
O20 O 0.61246 0.60442 0.67452 1.00000
O21 O 0.99416 0.42928 0.77689 1.00000
O22 O 0.00584 0.92928 0.72311 1.00000
O23 O 0.00584 0.57072 0.22311 1.00000
O24 O 0.99416 0.07072 0.27689 1.00000
O25 O 0.82138 0.51028 0.53404 1.00000
O26 O 0.17862 0.01028 0.96596 1.00000
O27 O 0.17862 0.48972 0.46596 1.00000
O28 O 0.82138 0.98972 0.03404 1.00000
O29 O 0.14948 0.52550 0.99435 1.00000
O30 O 0.85052 0.02550 0.50565 1.00000
O31 O 0.85052 0.47450 0.00565 1.00000
O32 O 0.14948 0.97450 0.49435 1.00000
