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Nd4Cr3RhO12

Alexandria ALEX

Alex-ID: agm045306512 · Space group: P-1 (#2)

Basic Information

Formula
Nd4Cr3RhO12
Alex-ID
agm045306512
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
243.56
ų
Cell a
5.4685
Å
Cell b
5.6906
Å
Cell c
7.8271
Å
α angle
90.38
°
β angle
90.23
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Cr3RhO12
Nd
4.00 · 20.0%
Cr
3.00 · 15.0%
Rh
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-2.9671
eV/atom
Corrected total energy
-174.1513
eV
Raw total energy
-159.6848
eV

Electronic Structure

Indirect band gap
1.2259
eV
Direct band gap
1.2384
eV
DOS at Fermi level
-0.0016
Total magnetisation
8.9146
μB

Additional Information

Prototype ID

AB3C4D12_17_spg1

Decomposition

NdCrO3 NdRhO3

Computed at

2024-10-30 20:55:38.941668

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: agm045306512).

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 agm045306512
data_agm045306512
_cell_length_a     5.46848
_cell_length_b     5.69061
_cell_length_c     7.82710
_cell_angle_alpha  90.38135
_cell_angle_beta   90.22559
_cell_angle_gamma  89.96016
_cell_volume       243.56391
_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
  Nd1 Nd 0.48115 0.44076 0.25047 1.00000
  Nd2 Nd 0.01228 0.94010 0.25025 1.00000
  Nd3 Nd 0.51885 0.55924 0.74953 1.00000
  Nd4 Nd 0.98772 0.05990 0.74975 1.00000
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  Cr3 Cr 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  O1 O 0.20019 0.19656 0.05035 1.00000
  O2 O 0.29630 0.70517 0.45133 1.00000
  O3 O 0.79723 0.79491 0.54925 1.00000
  O4 O 0.69365 0.29389 0.94866 1.00000
  O5 O 0.79981 0.80344 0.94965 1.00000
  O6 O 0.70370 0.29483 0.54867 1.00000
  O7 O 0.20277 0.20509 0.45075 1.00000
  O8 O 0.30635 0.70611 0.05134 1.00000
  O9 O 0.59176 0.02763 0.25036 1.00000
  O10 O 0.90017 0.52921 0.25404 1.00000
  O11 O 0.40824 0.97237 0.74964 1.00000
  O12 O 0.09983 0.47079 0.74596 1.00000
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