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TmNp2(BiN)2

Alexandria ALEX

Alex-ID: agm016574196 · Space group: C2/m (#12)

Basic Information

Formula
TmNp2(BiN)2
Alex-ID
agm016574196
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.91
ų
Cell a
6.4683
Å
Cell b
6.4683
Å
Cell c
7.8361
Å
α angle
59.36
°
β angle
120.64
°
γ angle
145.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmNp2(BiN)2
Tm
1.00 · 14.3%
Np
2.00 · 28.6%
Bi
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0647
eV/atom
Formation energy
-0.9467
eV/atom
Corrected total energy
-60.6465
eV
Raw total energy
-60.6465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
18.2038
Total magnetisation
5.8937
μB

Additional Information

Prototype ID

AB2C2D2_65_spg2

Decomposition

Np2BiN2 TmBi

Computed at

2025-05-06 11:57:42

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: agm016574196).

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 agm016574196
data_agm016574196
_cell_length_a     6.46835
_cell_length_b     6.46835
_cell_length_c     7.83608
_cell_angle_alpha  59.35602
_cell_angle_beta   120.64398
_cell_angle_gamma  145.53550
_cell_volume       156.90561
_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
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.19503 0.80497 0.28270 1.00000
  Np2 Np 0.80497 0.19503 0.71730 1.00000
  Bi1 Bi 0.57928 0.42072 0.86562 1.00000
  Bi2 Bi 0.42072 0.57928 0.13438 1.00000
  N1 N 0.20659 0.79341 0.57471 1.00000
  N2 N 0.79341 0.20659 0.42529 1.00000
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