Ca3NdFe2(RhO6)2

Alexandria ALEX

Alex-ID: agm010716097 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ca3NdFe2(RhO6)2

Alex-ID

agm010716097

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

237.44

Å³

Cell a

5.4470

Cell b

5.6083

Cell c

7.7726

α angle

90.04

β angle

89.87

γ angle

89.91

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca3NdFe2(RhO6)2

3.00 · 15.0%

1.00 · 5.0%

2.00 · 10.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.3626

eV/atom

Corrected total energy

-149.1570

Raw total energy

-135.2635

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0174

DOS at Fermi level

9.1963

Total magnetisation

12.9947

μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Ca3NdFe2(RhO6)2

Computed at

2024-04-07 21:49:13

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: agm010716097).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010716097
data_agm010716097
_cell_length_a     5.44700
_cell_length_b     5.60828
_cell_length_c     7.77263
_cell_angle_alpha  90.04178
_cell_angle_beta   89.86851
_cell_angle_gamma  89.90942
_cell_volume       237.43976
_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 0.48627 0.55351 0.75072 1.00000
  Ca2 Ca 0.01148 0.05457 0.74973 1.00000
  Ca3 Ca 0.51394 0.44559 0.24893 1.00000
  Nd1 Nd 0.98789 0.94355 0.25081 1.00000
  Fe1 Fe 0.00090 0.49744 0.50398 1.00000
  Fe2 Fe 0.49866 0.00085 0.99558 1.00000
  Rh1 Rh 0.00062 0.49839 0.99762 1.00000
  Rh2 Rh 0.49913 0.00048 0.50254 1.00000
  O1 O 0.70349 0.70844 0.44784 1.00000
  O2 O 0.80036 0.20389 0.04543 1.00000
  O3 O 0.29703 0.29669 0.95095 1.00000
  O4 O 0.19768 0.80049 0.54276 1.00000
  O5 O 0.29973 0.29401 0.54983 1.00000
  O6 O 0.19607 0.79831 0.95673 1.00000
  O7 O 0.70723 0.70667 0.05195 1.00000
  O8 O 0.79727 0.20345 0.45492 1.00000
  O9 O 0.59014 0.96909 0.74864 1.00000
  O10 O 0.90710 0.47510 0.75129 1.00000
  O11 O 0.41280 0.02850 0.24974 1.00000
  O12 O 0.09220 0.52101 0.25001 1.00000

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