Ca4HoHfNb3O15

Alexandria ALEX

Alex-ID: agm010556567 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ca4HoHfNb3O15

Alex-ID

agm010556567

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

307.96

Å³

Cell a

5.6112

Cell b

5.6340

Cell c

11.1901

α angle

91.77

β angle

89.72

γ angle

119.42

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca4HoHfNb3O15

4.00 · 16.7%

1.00 · 4.2%

3.00 · 12.5%

15.00 · 62.5%

Energy & Stability

Energy above hull

0.0492

eV/atom

Formation energy

-3.4527

eV/atom

Corrected total energy

-209.9873

Raw total energy

-199.4530

Electronic Structure

Indirect band gap

3.1435

Direct band gap

3.1435

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC3D4E15_1_spg156

Decomposition

CaHfO3 Ca2Nb2O7 Ho2O3

Computed at

2024-05-15 05:29:25.441773

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: agm010556567).

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 agm010556567
data_agm010556567
_cell_length_a     5.61118
_cell_length_b     5.63397
_cell_length_c     11.19014
_cell_angle_alpha  91.76507
_cell_angle_beta   89.71880
_cell_angle_gamma  119.42441
_cell_volume       307.95602
_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 0.30555 0.64850 0.44783 1.00000
  Ca2 Ca 0.97391 0.99482 0.56065 1.00000
  Ca3 Ca 0.64968 0.30201 0.99786 1.00000
  Ca4 Ca 0.28928 0.65438 0.77117 1.00000
  Ho1 Ho 0.96337 0.93925 0.23905 1.00000
  Hf1 Hf 0.33928 0.68144 0.10034 1.00000
  Nb1 Nb 0.64872 0.31767 0.68319 1.00000
  Nb2 Nb 0.67802 0.32639 0.31454 1.00000
  Nb3 Nb 0.98684 0.99144 0.89643 1.00000
  O1 O 0.40012 0.41484 0.61824 1.00000
  O2 O 0.53932 0.98244 0.59959 1.00000
  O3 O 0.97429 0.58178 0.60593 1.00000
  O4 O 0.90106 0.21934 0.39850 1.00000
  O5 O 0.73207 0.66792 0.39184 1.00000
  O6 O 0.32217 0.09378 0.37318 1.00000
  O7 O 0.57007 0.51771 0.16702 1.00000
  O8 O 0.64704 0.05827 0.17969 1.00000
  O9 O 0.08756 0.60224 0.24106 1.00000
  O10 O 0.91951 0.16090 0.76343 1.00000
  O11 O 0.85269 0.61183 0.83272 1.00000
  O12 O 0.36742 0.11509 0.82349 1.00000
  O13 O 0.10382 0.35620 0.99055 1.00000
  O14 O 0.60477 0.85102 0.95339 1.00000
  O15 O 0.14343 0.91074 0.05032 1.00000

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