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HEAS Data Platform · Materials Science Database

U3B2Rh2N3

Alexandria ALEX

Alex-ID: agm002200940 · Space group: I4/mmm (#139)

Basic Information

Formula
U3B2Rh2N3
Alex-ID
agm002200940
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
132.03
ų
Cell a
3.6439
Å
Cell b
3.6439
Å
Cell c
10.2750
Å
α angle
100.26
°
β angle
100.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3B2Rh2N3
Rh
2.00 · 20.0%
B
2.00 · 20.0%
U
3.00 · 30.0%
N
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1285
eV/atom
Formation energy
-1.0285
eV/atom
Corrected total energy
-96.0648
eV
Raw total energy
-96.0648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
15.6643
Total magnetisation
5.4820
μB

Additional Information

Prototype ID

A2B2C3D3_0_spg139

Decomposition

U4BRh12 UBN BN UN

Computed at

2018-12-29 00:04:13

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: agm002200940).

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 agm002200940
data_agm002200940
_cell_length_a     3.64386
_cell_length_b     3.64386
_cell_length_c     10.27500
_cell_angle_alpha  100.25685
_cell_angle_beta   100.25643
_cell_angle_gamma  90.00000
_cell_volume       132.03233
_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
  Rh1 Rh 0.25000 0.74986 0.50000 1.00000
  Rh2 Rh 0.74986 0.25000 0.50000 1.00000
  B1 B 0.81137 0.81137 0.62265 1.00000
  B2 B 0.18834 0.18834 0.37740 1.00000
  U1 U 0.62113 0.62113 0.24250 1.00000
  U2 U 0.37893 0.37893 0.75750 1.00000
  U3 U 0.00021 0.00021 0.00000 1.00000
  N1 N 0.88672 0.88672 0.77287 1.00000
  N2 N 0.50037 0.50037 0.00000 1.00000
  N3 N 0.11320 0.11320 0.22716 1.00000
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