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Np3Tl(CrN2)4

Alexandria ALEX

Alex-ID: agm049697648 · Space group: R-3m (#166)

Basic Information

Formula
Np3Tl(CrN2)4
Alex-ID
agm049697648
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
182.63
ų
Cell a
6.4157
Å
Cell b
6.4157
Å
Cell c
6.4157
Å
α angle
59.04
°
β angle
59.04
°
γ angle
59.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Tl(CrN2)4
Np
3.00 · 18.8%
Tl
1.00 · 6.3%
Cr
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3822
eV/atom
Formation energy
-0.5950
eV/atom
Corrected total energy
-152.8215
eV
Raw total energy
-152.8215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0376
Total magnetisation
16.3059
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Np16N25 NpCrN2 Tl CrN

Computed at

2024-08-15 00:25:59.070531

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: agm049697648).

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 agm049697648
data_agm049697648
_cell_length_a     6.41569
_cell_length_b     6.41569
_cell_length_c     6.41569
_cell_angle_alpha  59.03665
_cell_angle_beta   59.03665
_cell_angle_gamma  59.03665
_cell_volume       182.62844
_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
  Np1 Np 0.50000 0.00000 0.50000 1.00000
  Np2 Np 0.50000 0.50000 0.00000 1.00000
  Np3 Np 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Cr3 Cr 0.00000 0.50000 0.00000 1.00000
  Cr4 Cr 0.00000 0.00000 0.50000 1.00000
  N1 N 0.27364 0.27364 0.75383 1.00000
  N2 N 0.27364 0.75383 0.27364 1.00000
  N3 N 0.23586 0.23586 0.23586 1.00000
  N4 N 0.75383 0.27364 0.27364 1.00000
  N5 N 0.24617 0.72636 0.72636 1.00000
  N6 N 0.76414 0.76414 0.76414 1.00000
  N7 N 0.72636 0.24617 0.72636 1.00000
  N8 N 0.72636 0.72636 0.24617 1.00000
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