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Sr2Er2Hf3FeO12

Alexandria ALEX

Alex-ID: agm010765145 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Sr2Er2Hf3FeO12
Alex-ID
agm010765145
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
262.50
ų
Cell a
5.5961
Å
Cell b
5.8437
Å
Cell c
8.0289
Å
α angle
90.64
°
β angle
90.84
°
γ angle
90.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Er2Hf3FeO12
Sr
2.00 · 10.0%
Er
2.00 · 10.0%
Hf
3.00 · 15.0%
Fe
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0563
eV/atom
Formation energy
-3.6470
eV/atom
Corrected total energy
-183.2659
eV
Raw total energy
-172.1054
eV

Electronic Structure

Indirect band gap
3.2040
eV
Direct band gap
3.3470
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0001
μB

Additional Information

Prototype ID

AB2C2D3E12_2_spg115

Decomposition

Er4Hf3O12 SrHfO3 Er2O3 FeO

Computed at

2024-07-11 17:33:39.397897

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: agm010765145).

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 agm010765145
data_agm010765145
_cell_length_a     5.59612
_cell_length_b     5.84365
_cell_length_c     8.02893
_cell_angle_alpha  90.64337
_cell_angle_beta   90.84476
_cell_angle_gamma  90.55814
_cell_volume       262.50218
_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
  Sr1 Sr 0.48526 0.46515 0.23803 1.00000
  Sr2 Sr 0.99279 0.04836 0.76314 1.00000
  Er1 Er 0.02063 0.91806 0.22592 1.00000
  Er2 Er 0.53104 0.56396 0.76537 1.00000
  Hf1 Hf 0.49781 0.00398 0.49961 1.00000
  Hf2 Hf 0.99977 0.49419 0.49891 1.00000
  Hf3 Hf 0.50137 0.00821 0.00261 1.00000
  Fe1 Fe 0.00380 0.49295 0.99643 1.00000
  O1 O 0.19025 0.17724 0.05843 1.00000
  O2 O 0.27028 0.73150 0.43735 1.00000
  O3 O 0.76810 0.76931 0.56301 1.00000
  O4 O 0.67568 0.31112 0.94323 1.00000
  O5 O 0.78335 0.79545 0.95895 1.00000
  O6 O 0.68946 0.30545 0.56705 1.00000
  O7 O 0.18818 0.19060 0.43576 1.00000
  O8 O 0.29027 0.72327 0.04754 1.00000
  O9 O 0.63189 0.02858 0.25605 1.00000
  O10 O 0.91270 0.54620 0.25588 1.00000
  O11 O 0.41957 0.95369 0.74864 1.00000
  O12 O 0.14778 0.47274 0.73807 1.00000
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