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Ca3DyHf2Ti2O12

Alexandria ALEX

Alex-ID: agm010744179 · Space group: P1 (#1)

Basic Information

Formula
Ca3DyHf2Ti2O12
Alex-ID
agm010744179
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
245.08
ų
Cell a
5.4866
Å
Cell b
5.6706
Å
Cell c
7.8774
Å
α angle
90.13
°
β angle
90.29
°
γ angle
90.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3DyHf2Ti2O12
Ca
3.00 · 15.0%
Dy
1.00 · 5.0%
Hf
2.00 · 10.0%
Ti
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-3.6975
eV/atom
Corrected total energy
-179.7554
eV
Raw total energy
-171.3279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
5.0648
Total magnetisation
1.0233
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Ca3DyTi4O12 CaHfO3 Dy2TiO5 TiO

Computed at

2024-04-22 21:38:17.132727

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: agm010744179).

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 agm010744179
data_agm010744179
_cell_length_a     5.48656
_cell_length_b     5.67063
_cell_length_c     7.87738
_cell_angle_alpha  90.12524
_cell_angle_beta   90.28980
_cell_angle_gamma  90.12324
_cell_volume       245.07876
_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 0.48638 0.44848 0.25023 1.00000
  Ca2 Ca 0.01011 0.95317 0.24956 1.00000
  Ca3 Ca 0.51219 0.55079 0.74975 1.00000
  Dy1 Dy 0.98429 0.06400 0.75102 1.00000
  Hf1 Hf 0.00104 0.50504 0.49802 1.00000
  Hf2 Hf 0.49811 0.99765 0.00181 1.00000
  Ti1 Ti 0.00277 0.50228 0.00072 1.00000
  Ti2 Ti 0.49622 0.99964 0.49926 1.00000
  O1 O 0.70516 0.28534 0.55767 1.00000
  O2 O 0.80968 0.79963 0.94201 1.00000
  O3 O 0.29867 0.69410 0.04797 1.00000
  O4 O 0.20230 0.19761 0.45679 1.00000
  O5 O 0.30842 0.70534 0.45021 1.00000
  O6 O 0.19285 0.20348 0.04433 1.00000
  O7 O 0.71310 0.29161 0.94252 1.00000
  O8 O 0.80154 0.80710 0.55797 1.00000
  O9 O 0.59051 0.03184 0.25536 1.00000
  O10 O 0.90367 0.53312 0.24446 1.00000
  O11 O 0.38692 0.96791 0.74672 1.00000
  O12 O 0.09608 0.46187 0.75361 1.00000
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