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Ca4PrCr4NiO15

Alexandria ALEX

Alex-ID: agm010722145 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ca4PrCr4NiO15
Alex-ID
agm010722145
Elements
5
Sites
25
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
280.37
ų
Cell a
13.7855
Å
Cell b
13.7855
Å
Cell c
3.8325
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4PrCr4NiO15
Ca
4.00 · 16.0%
Pr
1.00 · 4.0%
Cr
4.00 · 16.0%
Ni
1.00 · 4.0%
O
15.00 · 60.0%

Energy & Stability

Energy above hull
0.1407
eV/atom
Formation energy
-2.4711
eV/atom
Corrected total energy
-193.2201
eV
Raw total energy
-172.4697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0426
eV
DOS at Fermi level
7.7679
Total magnetisation
8.9628
μB

Additional Information

Prototype ID

ABC4D4E15_0_spg65

Decomposition

CaCrO4 PrCrO3 CaO CaCr2O4 NiO

Computed at

2024-07-12 02:09:41.822572

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: agm010722145).

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 agm010722145
data_agm010722145
_cell_length_a     13.78549
_cell_length_b     13.78549
_cell_length_c     3.83251
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.35970
_cell_volume       280.36672
_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 0.59598 0.40402 0.50000 1.00000
  Ca2 Ca 0.40402 0.59598 0.50000 1.00000
  Ca3 Ca 0.20171 0.79829 0.50000 1.00000
  Ca4 Ca 0.79829 0.20171 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.10138 0.89862 0.00000 1.00000
  Cr2 Cr 0.89862 0.10138 0.00000 1.00000
  Cr3 Cr 0.69972 0.30028 0.00000 1.00000
  Cr4 Cr 0.30028 0.69972 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.00000 0.50000 0.00000 1.00000
  O3 O 0.50000 0.00000 0.00000 1.00000
  O4 O 0.29843 0.70157 0.50000 1.00000
  O5 O 0.70157 0.29843 0.50000 1.00000
  O6 O 0.90116 0.09884 0.50000 1.00000
  O7 O 0.09884 0.90116 0.50000 1.00000
  O8 O 0.18907 0.28973 0.00000 1.00000
  O9 O 0.81093 0.71027 0.00000 1.00000
  O10 O 0.28973 0.18907 0.00000 1.00000
  O11 O 0.71027 0.81093 0.00000 1.00000
  O12 O 0.59891 0.89850 0.00000 1.00000
  O13 O 0.40109 0.10150 0.00000 1.00000
  O14 O 0.10150 0.40109 0.00000 1.00000
  O15 O 0.89850 0.59891 0.00000 1.00000
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