Navigation

HEAS Data Platform · Materials Science Database

Ca4CeHfTa3O15

Alexandria ALEX

Alex-ID: agm010557560 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ca4CeHfTa3O15
Alex-ID
agm010557560
Elements
5
Sites
24
Space group
P1 (#1)
Crystal system
triclinic
Volume
309.77
ų
Cell a
5.6174
Å
Cell b
5.6212
Å
Cell c
11.2829
Å
α angle
89.76
°
β angle
88.89
°
γ angle
60.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4CeHfTa3O15
Ca
4.00 · 16.7%
Ce
1.00 · 4.2%
Hf
1.00 · 4.2%
Ta
3.00 · 12.5%
O
15.00 · 62.5%

Energy & Stability

Energy above hull
0.0429
eV/atom
Formation energy
-3.5616
eV/atom
Corrected total energy
-219.3061
eV
Raw total energy
-208.7717
eV

Electronic Structure

Indirect band gap
0.0885
eV
Direct band gap
0.0885
eV
DOS at Fermi level
6.4922
Total magnetisation
1.0013
μB

Additional Information

Prototype ID

ABC3D4E15_1_spg156

Decomposition

Ce6HfO12 Ca4Ta2O9 Ca2Ta2O7 CaHfO3 Ta

Computed at

2024-05-05 00:01:53.581010

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: agm010557560).

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 agm010557560
data_agm010557560
_cell_length_a     5.61738
_cell_length_b     5.62116
_cell_length_c     11.28292
_cell_angle_alpha  89.76211
_cell_angle_beta   88.88747
_cell_angle_gamma  60.41786
_cell_volume       309.76695
_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 0.66855 0.65022 0.55151 1.00000
  Ca2 Ca 0.00783 0.98195 0.44829 1.00000
  Ca3 Ca 0.36580 0.31336 0.00095 1.00000
  Ca4 Ca 0.69891 0.64926 0.23734 1.00000
  Ce1 Ce 0.01901 0.96985 0.77375 1.00000
  Hf1 Hf 0.67330 0.65915 0.90094 1.00000
  Ta1 Ta 0.33858 0.33871 0.31612 1.00000
  Ta2 Ta 0.34999 0.32787 0.68518 1.00000
  Ta3 Ta 0.98450 0.00435 0.10380 1.00000
  O1 O 0.42736 0.56996 0.40194 1.00000
  O2 O 0.58433 0.99440 0.38073 1.00000
  O3 O 0.00544 0.39365 0.39040 1.00000
  O4 O 0.25155 0.07687 0.61701 1.00000
  O5 O 0.07619 0.65518 0.60865 1.00000
  O6 O 0.69252 0.20930 0.60439 1.00000
  O7 O 0.48551 0.58730 0.76261 1.00000
  O8 O 0.55292 0.03981 0.81848 1.00000
  O9 O 0.06086 0.49852 0.82792 1.00000
  O10 O 0.17536 0.19114 0.16717 1.00000
  O11 O 0.09161 0.73118 0.22477 1.00000
  O12 O 0.62562 0.28253 0.18331 1.00000
  O13 O 0.81608 0.26585 0.96207 1.00000
  O14 O 0.28703 0.78351 0.98855 1.00000
  O15 O 0.76111 0.82606 0.04411 1.00000
Get direct link