Ca2Nd3Hf3TaO15
Alexandria ALEXAlex-ID: agm010844201 · Space group: P3c1 (#158)
Basic Information
Formula
Ca2Nd3Hf3TaO15
Alex-ID
agm010844201
Elements
5
Sites
48
Space group
P3c1 (#158)
Crystal system
trigonal
Volume
647.13
ų
Cell a
5.7054
Å
Cell b
5.7054
Å
Cell c
22.9558
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca2Nd3Hf3TaO15
Ca
4.00 · 8.3%
Nd
6.00 · 12.5%
Hf
6.00 · 12.5%
Ta
2.00 · 4.2%
O
30.00 · 62.5%
Energy & Stability
Energy above hull
0.0383
eV/atom
Formation energy
-3.7910
eV/atom
Corrected total energy
-450.7802
eV
Raw total energy
-429.7115
eV
Electronic Structure
Indirect band gap
4.2109
eV
Direct band gap
4.3061
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB
Additional Information
Prototype ID
AB2C3D3E15_1_spg158
Decomposition
Nd2Hf2O7 Ca4Ta2O9
Computed at
2025-01-15 08:02:19
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: agm010844201).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010844201
data_agm010844201
_cell_length_a 5.70540
_cell_length_b 5.70540
_cell_length_c 22.95578
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 647.13439
_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 0.33333 0.66667 0.01891 1.00000
Ca2 Ca 0.33333 0.66667 0.51891 1.00000
Ca3 Ca 0.66667 0.33333 0.98255 1.00000
Ca4 Ca 0.66667 0.33333 0.48255 1.00000
Nd1 Nd 0.66667 0.33333 0.13075 1.00000
Nd2 Nd 0.66667 0.33333 0.63075 1.00000
Nd3 Nd 0.33333 0.66667 0.86171 1.00000
Nd4 Nd 0.33333 0.66667 0.36171 1.00000
Nd5 Nd 0.00000 0.00000 0.24802 1.00000
Nd6 Nd 0.00000 0.00000 0.74802 1.00000
Hf1 Hf 0.33333 0.66667 0.19741 1.00000
Hf2 Hf 0.33333 0.66667 0.69741 1.00000
Hf3 Hf 0.66667 0.33333 0.80212 1.00000
Hf4 Hf 0.66667 0.33333 0.30212 1.00000
Hf5 Hf 0.00000 0.00000 0.09129 1.00000
Hf6 Hf 0.00000 0.00000 0.59129 1.00000
Ta1 Ta 0.00000 0.00000 0.90729 1.00000
Ta2 Ta 0.00000 0.00000 0.40729 1.00000
O1 O 0.24828 0.93651 0.15694 1.00000
O2 O 0.68823 0.75172 0.15694 1.00000
O3 O 0.06349 0.31177 0.15694 1.00000
O4 O 0.24828 0.31177 0.65694 1.00000
O5 O 0.06349 0.75172 0.65694 1.00000
O6 O 0.68823 0.93651 0.65694 1.00000
O7 O 0.75684 0.06582 0.84571 1.00000
O8 O 0.30898 0.24316 0.84571 1.00000
O9 O 0.93418 0.69102 0.84571 1.00000
O10 O 0.75684 0.69102 0.34571 1.00000
O11 O 0.93418 0.24316 0.34571 1.00000
O12 O 0.30898 0.06582 0.34571 1.00000
O13 O 0.66557 0.73205 0.94191 1.00000
O14 O 0.06648 0.33443 0.94191 1.00000
O15 O 0.26795 0.93352 0.94191 1.00000
O16 O 0.66557 0.93352 0.44191 1.00000
O17 O 0.26795 0.33443 0.44191 1.00000
O18 O 0.06648 0.73205 0.44191 1.00000
O19 O 0.34760 0.28717 0.05544 1.00000
O20 O 0.93957 0.65240 0.05544 1.00000
O21 O 0.71283 0.06043 0.05544 1.00000
O22 O 0.34760 0.06043 0.55544 1.00000
O23 O 0.71283 0.65240 0.55544 1.00000
O24 O 0.93957 0.28717 0.55544 1.00000
O25 O 0.58218 0.99402 0.25318 1.00000
O26 O 0.41183 0.41782 0.25318 1.00000
O27 O 0.00598 0.58817 0.25318 1.00000
O28 O 0.58218 0.58817 0.75318 1.00000
O29 O 0.00598 0.41782 0.75318 1.00000
O30 O 0.41183 0.99402 0.75318 1.00000
