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Nd4Mg(RhO3)4

Alexandria ALEX

Alex-ID: agm005226885 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Nd4Mg(RhO3)4
Alex-ID
agm005226885
Elements
4
Sites
21
Space group
Pm (#6)
Crystal system
monoclinic
Volume
266.67
ų
Cell a
7.5409
Å
Cell b
5.5028
Å
Cell c
6.4368
Å
α angle
86.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Mg(RhO3)4
Nd
4.00 · 19.0%
Mg
1.00 · 4.8%
Rh
4.00 · 19.0%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.2205
eV/atom
Formation energy
-2.3521
eV/atom
Corrected total energy
-158.9815
eV
Raw total energy
-150.5540
eV

Electronic Structure

Indirect band gap
0.1535
eV
Direct band gap
0.4425
eV
DOS at Fermi level
0.3204
Total magnetisation
2.0176
μB

Additional Information

Prototype ID

AB4C4D12_68_spg1

Decomposition

NdRhO3 MgO Nd2O3 Rh

Computed at

2023-05-08 18:18:55.468863

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: agm005226885).

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 agm005226885
data_agm005226885
_cell_length_a     7.54090
_cell_length_b     5.50278
_cell_length_c     6.43682
_cell_angle_alpha  86.72827
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.66681
_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 0.50000 0.55597 0.41407 1.00000
  Nd2 Nd 0.00000 0.01849 0.09034 1.00000
  Nd3 Nd 0.50000 0.94009 0.85560 1.00000
  Nd4 Nd 0.00000 0.46010 0.59969 1.00000
  Mg1 Mg 0.50000 0.07488 0.24843 1.00000
  Rh1 Rh 0.75018 0.49641 0.99956 1.00000
  Rh2 Rh 0.76316 0.00413 0.51200 1.00000
  Rh3 Rh 0.23684 0.00413 0.51200 1.00000
  Rh4 Rh 0.24982 0.49641 0.99956 1.00000
  O1 O 0.80297 0.18856 0.82960 1.00000
  O2 O 0.69927 0.66605 0.69186 1.00000
  O3 O 0.20517 0.33249 0.31344 1.00000
  O4 O 0.31485 0.82557 0.17164 1.00000
  O5 O 0.68515 0.82557 0.17164 1.00000
  O6 O 0.79483 0.33249 0.31344 1.00000
  O7 O 0.30073 0.66605 0.69186 1.00000
  O8 O 0.19703 0.18856 0.82960 1.00000
  O9 O 0.00000 0.63666 0.94293 1.00000
  O10 O 0.50000 0.14842 0.53765 1.00000
  O11 O 0.00000 0.86389 0.45252 1.00000
  O12 O 0.50000 0.35009 0.05172 1.00000
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