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Ca4RhN4

Alexandria ALEX

Alex-ID: agm005285273 · Space group: P-1 (#2)

Basic Information

Formula
Ca4RhN4
Alex-ID
agm005285273
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
277.30
ų
Cell a
6.0026
Å
Cell b
6.1302
Å
Cell c
8.4905
Å
α angle
88.46
°
β angle
108.51
°
γ angle
109.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4RhN4
Ca
8.00 · 44.4%
Rh
2.00 · 11.1%
N
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1354
eV/atom
Formation energy
-0.6921
eV/atom
Corrected total energy
-106.7971
eV
Raw total energy
-106.7971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0311
eV
DOS at Fermi level
8.5007
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

AB4C4_14_spg2

Decomposition

Ca3N2 CaRhN CaN2

Computed at

2023-05-07 15:27:32.004253

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: agm005285273).

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 agm005285273
data_agm005285273
_cell_length_a     6.00256
_cell_length_b     6.13017
_cell_length_c     8.49046
_cell_angle_alpha  88.46182
_cell_angle_beta   108.50545
_cell_angle_gamma  109.96119
_cell_volume       277.30173
_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 0.73847 0.21241 0.15477 1.00000
  Ca2 Ca 0.26153 0.78759 0.84523 1.00000
  Ca3 Ca 0.19864 0.27876 0.98569 1.00000
  Ca4 Ca 0.80136 0.72124 0.01431 1.00000
  Ca5 Ca 0.05331 0.26856 0.57180 1.00000
  Ca6 Ca 0.94669 0.73144 0.42820 1.00000
  Ca7 Ca 0.57608 0.78484 0.62044 1.00000
  Ca8 Ca 0.42392 0.21516 0.37956 1.00000
  Rh1 Rh 0.61285 0.28944 0.75898 1.00000
  Rh2 Rh 0.38715 0.71056 0.24102 1.00000
  N1 N 0.29707 0.01654 0.61741 1.00000
  N2 N 0.70293 0.98346 0.38259 1.00000
  N3 N 0.73875 0.05248 0.88701 1.00000
  N4 N 0.26125 0.94752 0.11299 1.00000
  N5 N 0.41508 0.48906 0.79475 1.00000
  N6 N 0.58492 0.51094 0.20525 1.00000
  N7 N 0.15974 0.47136 0.32670 1.00000
  N8 N 0.84026 0.52864 0.67330 1.00000
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