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Sr4CeHf4CrO15

Alexandria ALEX

Alex-ID: agm010744699 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Sr4CeHf4CrO15
Alex-ID
agm010744699
Elements
5
Sites
25
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
344.57
ų
Cell a
14.8104
Å
Cell b
14.8104
Å
Cell c
4.0976
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4CeHf4CrO15
Sr
4.00 · 16.0%
Ce
1.00 · 4.0%
Hf
4.00 · 16.0%
Cr
1.00 · 4.0%
O
15.00 · 60.0%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
-3.6062
eV/atom
Corrected total energy
-226.6578
eV
Raw total energy
-214.1104
eV

Electronic Structure

Indirect band gap
0.0001
eV
Direct band gap
0.0096
eV
DOS at Fermi level
8.3117
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC4D4E15_6_spg35

Decomposition

Ce11O20 SrHfO3 Cr2O3 Cr

Computed at

2024-12-07 18:48:32.886509

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: agm010744699).

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 agm010744699
data_agm010744699
_cell_length_a     14.81039
_cell_length_b     14.81039
_cell_length_c     4.09756
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.45727
_cell_volume       344.57143
_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 0.58960 0.41040 0.00000 1.00000
  Sr2 Sr 0.41040 0.58960 0.00000 1.00000
  Sr3 Sr 0.20423 0.79577 0.00000 1.00000
  Sr4 Sr 0.79577 0.20423 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.09780 0.90220 0.50000 1.00000
  Hf2 Hf 0.90220 0.09780 0.50000 1.00000
  Hf3 Hf 0.69808 0.30192 0.50000 1.00000
  Hf4 Hf 0.30192 0.69808 0.50000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.50000 0.00000 0.50000 1.00000
  O3 O 0.00000 0.50000 0.50000 1.00000
  O4 O 0.29732 0.70268 0.00000 1.00000
  O5 O 0.70268 0.29732 0.00000 1.00000
  O6 O 0.91034 0.08966 0.00000 1.00000
  O7 O 0.08966 0.91034 0.00000 1.00000
  O8 O 0.70457 0.79792 0.50000 1.00000
  O9 O 0.29543 0.20208 0.50000 1.00000
  O10 O 0.79792 0.70457 0.50000 1.00000
  O11 O 0.20208 0.29543 0.50000 1.00000
  O12 O 0.09839 0.39519 0.50000 1.00000
  O13 O 0.90161 0.60481 0.50000 1.00000
  O14 O 0.60481 0.90161 0.50000 1.00000
  O15 O 0.39519 0.09839 0.50000 1.00000
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