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Ca2Nd2Ni(RhO4)3

Alexandria ALEX

Alex-ID: agm010759767 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ca2Nd2Ni(RhO4)3
Alex-ID
agm010759767
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
241.55
ų
Cell a
5.4202
Å
Cell b
5.7209
Å
Cell c
7.7899
Å
α angle
90.07
°
β angle
90.12
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Nd2Ni(RhO4)3
Ca
2.00 · 10.0%
Nd
2.00 · 10.0%
Ni
1.00 · 5.0%
Rh
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-2.2600
eV/atom
Corrected total energy
-146.0848
eV
Raw total energy
-135.4933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0380
eV
DOS at Fermi level
11.2794
Total magnetisation
5.0632
μB

Additional Information

Prototype ID

AB2C2D3E12_2_spg115

Decomposition

CaRhO3 Nd2NiRhO6

Computed at

2024-04-22 21:25:38.365307

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: agm010759767).

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 agm010759767
data_agm010759767
_cell_length_a     5.42020
_cell_length_b     5.72091
_cell_length_c     7.78987
_cell_angle_alpha  90.07378
_cell_angle_beta   90.12470
_cell_angle_gamma  90.01908
_cell_volume       241.55126
_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 0.51364 0.56118 0.75873 1.00000
  Ca2 Ca 0.02026 0.93071 0.24037 1.00000
  Nd1 Nd 0.97856 0.07127 0.75923 1.00000
  Nd2 Nd 0.48481 0.43715 0.24225 1.00000
  Ni1 Ni 0.99937 0.50405 0.99935 1.00000
  Rh1 Rh 0.49973 0.99783 0.49962 1.00000
  Rh2 Rh 0.00024 0.50343 0.50011 1.00000
  Rh3 Rh 0.49982 0.99664 0.00059 1.00000
  O1 O 0.09875 0.46983 0.74595 1.00000
  O2 O 0.39480 0.96099 0.75021 1.00000
  O3 O 0.90259 0.53342 0.25330 1.00000
  O4 O 0.60748 0.03314 0.24996 1.00000
  O5 O 0.31038 0.70241 0.04870 1.00000
  O6 O 0.19073 0.19783 0.44423 1.00000
  O7 O 0.69115 0.30418 0.55504 1.00000
  O8 O 0.80057 0.80479 0.95324 1.00000
  O9 O 0.68960 0.29570 0.95164 1.00000
  O10 O 0.80930 0.80268 0.55489 1.00000
  O11 O 0.30799 0.69796 0.44527 1.00000
  O12 O 0.20022 0.19479 0.04731 1.00000
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