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Rb2ThCrN4

Alexandria ALEX

Alex-ID: agm004852913 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Rb2ThCrN4
Alex-ID
agm004852913
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
319.03
ų
Cell a
5.7574
Å
Cell b
8.1900
Å
Cell c
6.7657
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ThCrN4
Rb
4.00 · 25.0%
Th
2.00 · 12.5%
Cr
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1811
eV/atom
Formation energy
-0.7594
eV/atom
Corrected total energy
-113.7315
eV
Raw total energy
-113.7315
eV

Electronic Structure

Indirect band gap
1.4269
eV
Direct band gap
1.4551
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_5_spg31

Decomposition

RbCrN2 Th3CrN6 RbN3 Rb

Computed at

2022-07-18 05:56:07.966619

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: agm004852913).

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 agm004852913
data_agm004852913
_cell_length_a     5.75744
_cell_length_b     8.19002
_cell_length_c     6.76570
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       319.02701
_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
  Rb1 Rb 0.46369 0.36644 0.25862 1.00000
  Rb2 Rb 0.46369 0.36644 0.74138 1.00000
  Rb3 Rb 0.96369 0.63356 0.75862 1.00000
  Rb4 Rb 0.96369 0.63356 0.24138 1.00000
  Th1 Th 0.98999 0.09184 0.50000 1.00000
  Th2 Th 0.48999 0.90816 0.00000 1.00000
  Cr1 Cr 0.50721 0.84192 0.50000 1.00000
  Cr2 Cr 0.00721 0.15808 0.00000 1.00000
  N1 N 0.30737 0.14499 0.00000 1.00000
  N2 N 0.80737 0.85501 0.50000 1.00000
  N3 N 0.39972 0.04293 0.50000 1.00000
  N4 N 0.89972 0.95707 0.00000 1.00000
  N5 N 0.43413 0.74027 0.72385 1.00000
  N6 N 0.93413 0.25973 0.22385 1.00000
  N7 N 0.93413 0.25973 0.77615 1.00000
  N8 N 0.43413 0.74027 0.27615 1.00000
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