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Ca2NpScCu2RhO10

Alexandria ALEX

Alex-ID: agm010373554 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
Ca2NpScCu2RhO10
Alex-ID
agm010373554
Elements
6
Sites
17
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
206.06
ų
Cell a
14.6342
Å
Cell b
14.6342
Å
Cell c
14.6342
Å
α angle
165.14
°
β angle
165.14
°
γ angle
21.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2NpScCu2RhO10
Ca
2.00 · 11.8%
Np
1.00 · 5.9%
Sc
1.00 · 5.9%
Cu
2.00 · 11.8%
Rh
1.00 · 5.9%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.2632
eV/atom
Formation energy
-2.3396
eV/atom
Corrected total energy
-128.3027
eV
Raw total energy
-121.2798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
11.4203
Total magnetisation
2.9923
μB

Additional Information

Prototype ID

ABCD2E2F10_5_spg107

Decomposition

CuO CuRhO2 CaNpO4 Ca3NpO6 Sc2O3 RhO2

Computed at

2024-06-05 14:37:02.343795

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: agm010373554).

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 agm010373554
data_agm010373554
_cell_length_a     14.63421
_cell_length_b     14.63421
_cell_length_c     14.63421
_cell_angle_alpha  165.14155
_cell_angle_beta   165.14155
_cell_angle_gamma  21.07276
_cell_volume       206.05784
_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 0.41502 0.41502 0.00000 1.00000
  Ca2 Ca 0.55988 0.55988 0.00000 1.00000
  Np1 Np 0.70927 0.70927 0.00000 1.00000
  Sc1 Sc 0.29672 0.29672 0.00000 1.00000
  Cu1 Cu 0.85166 0.85166 0.00000 1.00000
  Cu2 Cu 0.14223 0.14223 0.00000 1.00000
  Rh1 Rh 0.99696 0.99696 0.00000 1.00000
  O1 O 0.92654 0.92654 0.00000 1.00000
  O2 O 0.07281 0.07281 0.00000 1.00000
  O3 O 0.84423 0.34423 0.50000 1.00000
  O4 O 0.34423 0.84423 0.50000 1.00000
  O5 O 0.16310 0.66310 0.50000 1.00000
  O6 O 0.66310 0.16310 0.50000 1.00000
  O7 O 0.75292 0.25292 0.50000 1.00000
  O8 O 0.25292 0.75292 0.50000 1.00000
  O9 O 0.00422 0.50422 0.50000 1.00000
  O10 O 0.50422 0.00422 0.50000 1.00000
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