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HEAS Data Platform · Materials Science Database

SrCa2Hf2O7

Alexandria ALEX

Alex-ID: agm036338425 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
SrCa2Hf2O7
Alex-ID
agm036338425
Elements
4
Sites
48
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
674.90
ų
Cell a
5.8320
Å
Cell b
5.8320
Å
Cell c
19.8427
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa2Hf2O7
Sr
4.00 · 8.3%
Ca
8.00 · 16.7%
Hf
8.00 · 16.7%
O
28.00 · 58.3%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
-3.7065
eV/atom
Corrected total energy
-419.1451
eV
Raw total energy
-399.4810
eV

Electronic Structure

Indirect band gap
3.9138
eV
Direct band gap
3.9670
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_67_spg136

Decomposition

CaHfO3 SrHfO3 CaO

Computed at

2024-12-09 05:39:24.965386

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: agm036338425).

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 agm036338425
data_agm036338425
_cell_length_a     5.83204
_cell_length_b     5.83204
_cell_length_c     19.84267
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       674.90267
_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 0.74455 0.25545 0.50000 1.00000
  Sr2 Sr 0.25545 0.74455 0.50000 1.00000
  Sr3 Sr 0.75545 0.75545 0.00000 1.00000
  Sr4 Sr 0.24455 0.24455 0.00000 1.00000
  Ca1 Ca 0.71805 0.28195 0.30952 1.00000
  Ca2 Ca 0.28195 0.71805 0.30952 1.00000
  Ca3 Ca 0.78195 0.78195 0.80952 1.00000
  Ca4 Ca 0.21805 0.21805 0.80952 1.00000
  Ca5 Ca 0.28195 0.71805 0.69048 1.00000
  Ca6 Ca 0.71805 0.28195 0.69048 1.00000
  Ca7 Ca 0.21805 0.21805 0.19048 1.00000
  Ca8 Ca 0.78195 0.78195 0.19048 1.00000
  Hf1 Hf 0.74478 0.25522 0.10445 1.00000
  Hf2 Hf 0.25522 0.74478 0.10445 1.00000
  Hf3 Hf 0.75522 0.75522 0.60445 1.00000
  Hf4 Hf 0.24478 0.24478 0.60445 1.00000
  Hf5 Hf 0.25522 0.74478 0.89555 1.00000
  Hf6 Hf 0.74478 0.25522 0.89555 1.00000
  Hf7 Hf 0.24478 0.24478 0.39555 1.00000
  Hf8 Hf 0.75522 0.75522 0.39555 1.00000
  O1 O 0.80420 0.80420 0.50000 1.00000
  O2 O 0.19580 0.19580 0.50000 1.00000
  O3 O 0.69580 0.30420 0.00000 1.00000
  O4 O 0.30420 0.69580 0.00000 1.00000
  O5 O 0.81449 0.18551 0.20419 1.00000
  O6 O 0.18551 0.81449 0.20419 1.00000
  O7 O 0.68551 0.68551 0.70419 1.00000
  O8 O 0.31449 0.31449 0.70419 1.00000
  O9 O 0.18551 0.81449 0.79581 1.00000
  O10 O 0.81449 0.18551 0.79581 1.00000
  O11 O 0.31449 0.31449 0.29581 1.00000
  O12 O 0.68551 0.68551 0.29581 1.00000
  O13 O 0.50000 0.00000 0.39689 1.00000
  O14 O 0.00000 0.50000 0.89689 1.00000
  O15 O 0.50000 0.00000 0.60311 1.00000
  O16 O 0.00000 0.50000 0.10311 1.00000
  O17 O 0.00000 0.50000 0.39689 1.00000
  O18 O 0.50000 0.00000 0.89689 1.00000
  O19 O 0.00000 0.50000 0.60311 1.00000
  O20 O 0.50000 0.00000 0.10311 1.00000
  O21 O 0.00000 0.00000 0.37163 1.00000
  O22 O 0.50000 0.50000 0.87163 1.00000
  O23 O 0.00000 0.00000 0.62837 1.00000
  O24 O 0.50000 0.50000 0.12837 1.00000
  O25 O 0.00000 0.00000 0.08283 1.00000
  O26 O 0.50000 0.50000 0.58283 1.00000
  O27 O 0.00000 0.00000 0.91717 1.00000
  O28 O 0.50000 0.50000 0.41717 1.00000
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