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SrNdCr4O12

Alexandria ALEX

Alex-ID: agm005278489 · Space group: Amm2 (#38)

Basic Information

Formula
SrNdCr4O12
Alex-ID
agm005278489
Elements
4
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
245.33
ų
Cell a
6.2470
Å
Cell b
6.2470
Å
Cell c
6.5890
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNdCr4O12
Sr
1.00 · 5.6%
Nd
1.00 · 5.6%
Cr
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2641
eV/atom
Formation energy
-2.1637
eV/atom
Corrected total energy
-143.4008
eV
Raw total energy
-126.9213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
8.5102
Total magnetisation
4.9999
μB

Additional Information

Prototype ID

ABC4D12_100_spg38

Decomposition

Nd2Cr3O12 NdCrO4 SrCrO4 Cr2O3

Computed at

2023-05-07 17:11:58.731751

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: agm005278489).

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 agm005278489
data_agm005278489
_cell_length_a     6.24696
_cell_length_b     6.24696
_cell_length_c     6.58899
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.42661
_cell_volume       245.33034
_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 0.01566 0.98434 0.00000 1.00000
  Nd1 Nd 0.50996 0.49004 0.50000 1.00000
  Cr1 Cr 0.03603 0.46043 0.74873 1.00000
  Cr2 Cr 0.03603 0.46043 0.25127 1.00000
  Cr3 Cr 0.53957 0.96397 0.25127 1.00000
  Cr4 Cr 0.53957 0.96397 0.74873 1.00000
  O1 O 0.70767 0.78849 0.73968 1.00000
  O2 O 0.21151 0.29233 0.73968 1.00000
  O3 O 0.21151 0.29233 0.26032 1.00000
  O4 O 0.70767 0.78849 0.26032 1.00000
  O5 O 0.28058 0.71942 0.66586 1.00000
  O6 O 0.77044 0.22956 0.82834 1.00000
  O7 O 0.77044 0.22956 0.17166 1.00000
  O8 O 0.28058 0.71942 0.33414 1.00000
  O9 O 0.04613 0.59141 0.00000 1.00000
  O10 O 0.89706 0.47099 0.50000 1.00000
  O11 O 0.40859 0.95387 0.00000 1.00000
  O12 O 0.52901 0.10294 0.50000 1.00000
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