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Ca2Y2Hf3MnO12

Alexandria ALEX

Alex-ID: agm010789355 · Space group: P1 (#1)

Basic Information

Formula
Ca2Y2Hf3MnO12
Alex-ID
agm010789355
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
258.10
ų
Cell a
5.5376
Å
Cell b
5.8079
Å
Cell c
8.0257
Å
α angle
90.38
°
β angle
90.58
°
γ angle
90.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Y2Hf3MnO12
Ca
2.00 · 10.0%
Y
2.00 · 10.0%
Hf
3.00 · 15.0%
Mn
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-3.6811
eV/atom
Corrected total energy
-189.0810
eV
Raw total energy
-178.9726
eV

Electronic Structure

Indirect band gap
2.7528
eV
Direct band gap
3.1331
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Y4Hf3O12 CaHfO3 Y2O3 MnO

Computed at

2024-05-14 21:18:48.680936

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: agm010789355).

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 agm010789355
data_agm010789355
_cell_length_a     5.53765
_cell_length_b     5.80792
_cell_length_c     8.02572
_cell_angle_alpha  90.37782
_cell_angle_beta   90.58242
_cell_angle_gamma  90.20216
_cell_volume       258.10425
_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 0.48772 0.45661 0.23466 1.00000
  Ca2 Ca 0.98907 0.05721 0.76558 1.00000
  Y1 Y 0.02073 0.92410 0.23066 1.00000
  Y2 Y 0.52306 0.56150 0.76206 1.00000
  Hf1 Hf 0.50013 0.00310 0.50021 1.00000
  Hf2 Hf 0.00106 0.49323 0.49831 1.00000
  Hf3 Hf 0.50133 0.00712 0.00056 1.00000
  Mn1 Mn 0.00385 0.49278 0.99857 1.00000
  O1 O 0.18891 0.17897 0.05761 1.00000
  O2 O 0.29109 0.71210 0.43485 1.00000
  O3 O 0.78702 0.78613 0.56913 1.00000
  O4 O 0.67268 0.30993 0.94083 1.00000
  O5 O 0.79797 0.81075 0.94912 1.00000
  O6 O 0.69114 0.30271 0.56822 1.00000
  O7 O 0.18890 0.18927 0.43118 1.00000
  O8 O 0.30821 0.71314 0.05893 1.00000
  O9 O 0.62581 0.04418 0.25468 1.00000
  O10 O 0.88696 0.55310 0.26025 1.00000
  O11 O 0.39483 0.95158 0.74770 1.00000
  O12 O 0.13953 0.45248 0.73688 1.00000
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