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U2Tl(CrN2)3

Alexandria ALEX

Alex-ID: agm033609366 · Space group: C2/m (#12)

Basic Information

Formula
U2Tl(CrN2)3
Alex-ID
agm033609366
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.91
ų
Cell a
7.0873
Å
Cell b
7.0873
Å
Cell c
6.4263
Å
α angle
77.18
°
β angle
77.18
°
γ angle
26.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Tl(CrN2)3
U
2.00 · 16.7%
Tl
1.00 · 8.3%
Cr
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.4569
eV/atom
Formation energy
-0.6159
eV/atom
Corrected total energy
-108.9185
eV
Raw total energy
-108.9185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
7.6006
Total magnetisation
4.4423
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Cr2N U4N7 Tl CrN

Computed at

2024-08-14 19:06:12.068165

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: agm033609366).

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 agm033609366
data_agm033609366
_cell_length_a     7.08735
_cell_length_b     7.08735
_cell_length_c     6.42629
_cell_angle_alpha  77.17729
_cell_angle_beta   77.17729
_cell_angle_gamma  26.43273
_cell_volume       139.90775
_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
  U1 U 0.15993 0.15993 0.68181 1.00000
  U2 U 0.84007 0.84007 0.31819 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.16710 0.16710 0.18588 1.00000
  Cr3 Cr 0.83290 0.83290 0.81412 1.00000
  N1 N 0.68195 0.68195 0.93875 1.00000
  N2 N 0.33883 0.33883 0.59604 1.00000
  N3 N 0.31805 0.31805 0.06125 1.00000
  N4 N 0.00777 0.00777 0.29648 1.00000
  N5 N 0.99223 0.99223 0.70352 1.00000
  N6 N 0.66117 0.66117 0.40396 1.00000
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