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Th2UCrN5

Alexandria ALEX

Alex-ID: agm005147199 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Th2UCrN5
Alex-ID
agm005147199
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
255.45
ų
Cell a
5.7479
Å
Cell b
6.6665
Å
Cell c
6.6665
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2UCrN5
Th
4.00 · 22.2%
U
2.00 · 11.1%
Cr
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.4705
eV/atom
Formation energy
-1.1334
eV/atom
Corrected total energy
-171.4377
eV
Raw total energy
-171.4377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.9249
Total magnetisation
6.0046
μB

Additional Information

Prototype ID

ABC2D5_267_spg127

Decomposition

Th3UN6 U4N7 Cr2N Cr

Computed at

2023-01-16 17:43:33.450554

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: agm005147199).

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 agm005147199
data_agm005147199
_cell_length_a     5.74795
_cell_length_b     6.66652
_cell_length_c     6.66652
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       255.45345
_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
  Th1 Th 0.50000 0.66815 0.16815 1.00000
  Th2 Th 0.50000 0.16815 0.33185 1.00000
  Th3 Th 0.50000 0.83185 0.66815 1.00000
  Th4 Th 0.50000 0.33185 0.83185 1.00000
  U1 U 0.00000 0.50000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.50000 0.00000 0.00000 1.00000
  N3 N 0.22321 0.14620 0.64620 1.00000
  N4 N 0.22321 0.85380 0.35380 1.00000
  N5 N 0.22321 0.35380 0.14620 1.00000
  N6 N 0.22321 0.64620 0.85380 1.00000
  N7 N 0.77679 0.14620 0.64620 1.00000
  N8 N 0.77679 0.64620 0.85380 1.00000
  N9 N 0.77679 0.85380 0.35380 1.00000
  N10 N 0.77679 0.35380 0.14620 1.00000
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