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CaNb2RhN4

Alexandria ALEX

Alex-ID: agm012391877 · Space group: Imma (#74)

Basic Information

Formula
CaNb2RhN4
Alex-ID
agm012391877
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
191.11
ų
Cell a
6.6505
Å
Cell b
6.6505
Å
Cell c
6.6505
Å
α angle
127.08
°
β angle
122.10
°
γ angle
82.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNb2RhN4
Ca
2.00 · 12.5%
Nb
4.00 · 25.0%
Rh
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2336
eV/atom
Formation energy
-0.7907
eV/atom
Corrected total energy
-135.2572
eV
Raw total energy
-135.2572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

Nb5N6 Ca2NbN3 Rh RhN2

Computed at

2024-10-15 11:52:27.917733

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: agm012391877).

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 agm012391877
data_agm012391877
_cell_length_a     6.65053
_cell_length_b     6.65053
_cell_length_c     6.65053
_cell_angle_alpha  127.07681
_cell_angle_beta   122.10251
_cell_angle_gamma  82.28065
_cell_volume       191.11462
_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 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.00000 0.50000 0.50000 1.00000
  Nb3 Nb 0.00000 0.00000 0.50000 1.00000
  Nb4 Nb 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
  N1 N 0.76600 0.25891 0.99291 1.00000
  N2 N 0.76600 0.77309 0.50709 1.00000
  N3 N 0.23400 0.22691 0.49291 1.00000
  N4 N 0.23400 0.74109 0.00709 1.00000
  N5 N 0.72700 0.70567 0.02133 1.00000
  N6 N 0.18433 0.70567 0.47867 1.00000
  N7 N 0.81567 0.29433 0.52133 1.00000
  N8 N 0.27300 0.29433 0.97867 1.00000
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