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Ca2Ho2Ta3FeO14

Alexandria ALEX

Alex-ID: agm010744674 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ca2Ho2Ta3FeO14
Alex-ID
agm010744674
Elements
5
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.37
ų
Cell a
7.3199
Å
Cell b
7.3199
Å
Cell c
7.2638
Å
α angle
61.00
°
β angle
119.00
°
γ angle
119.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ho2Ta3FeO14
Ca
2.00 · 9.1%
Ho
2.00 · 9.1%
Ta
3.00 · 13.6%
Fe
1.00 · 4.5%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-3.4359
eV/atom
Corrected total energy
-202.1858
eV
Raw total energy
-189.6208
eV

Electronic Structure

Indirect band gap
2.7091
eV
Direct band gap
2.8783
eV
DOS at Fermi level
0.0000
Total magnetisation
4.9980
μB

Additional Information

Prototype ID

AB2C2D3E14_0_spg12

Decomposition

HoTaO4 Ca2TaFeO6

Computed at

2024-12-07 11:27:00.908871

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: agm010744674).

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 agm010744674
data_agm010744674
_cell_length_a     7.31988
_cell_length_b     7.31988
_cell_length_c     7.26383
_cell_angle_alpha  61.00490
_cell_angle_beta   118.99510
_cell_angle_gamma  119.02626
_cell_volume       281.37145
_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 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Ta2 Ta 0.50000 0.00000 0.00000 1.00000
  Ta3 Ta 0.00000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  O1 O 0.32076 0.67924 0.07168 1.00000
  O2 O 0.92030 0.07970 0.66725 1.00000
  O3 O 0.92813 0.67796 0.67545 1.00000
  O4 O 0.33050 0.07078 0.08572 1.00000
  O5 O 0.92922 0.66950 0.08572 1.00000
  O6 O 0.32204 0.07187 0.67545 1.00000
  O7 O 0.67924 0.32076 0.92832 1.00000
  O8 O 0.07970 0.92030 0.33275 1.00000
  O9 O 0.07187 0.32204 0.32455 1.00000
  O10 O 0.66950 0.92922 0.91428 1.00000
  O11 O 0.07078 0.33050 0.91428 1.00000
  O12 O 0.67796 0.92813 0.32455 1.00000
  O13 O 0.36566 0.63434 0.61354 1.00000
  O14 O 0.63434 0.36566 0.38646 1.00000
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