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Nd2Tm(CrN2)3

Alexandria ALEX

Alex-ID: agm044488495 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Tm(CrN2)3
Alex-ID
agm044488495
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.00
ų
Cell a
5.7099
Å
Cell b
5.7099
Å
Cell c
5.4790
Å
α angle
80.06
°
β angle
80.06
°
γ angle
120.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Tm(CrN2)3
Nd
2.00 · 16.7%
Tm
1.00 · 8.3%
Cr
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2153
eV/atom
Formation energy
-1.0099
eV/atom
Corrected total energy
-102.7202
eV
Raw total energy
-102.7202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
6.0093
Total magnetisation
7.8659
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Cr2N Nd2CrN4 TmN

Computed at

2024-08-08 01:58:57.265340

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: agm044488495).

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 agm044488495
data_agm044488495
_cell_length_a     5.70989
_cell_length_b     5.70989
_cell_length_c     5.47901
_cell_angle_alpha  80.05721
_cell_angle_beta   80.05721
_cell_angle_gamma  120.10281
_cell_volume       145.00087
_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
  Nd1 Nd 0.66747 0.33253 0.50000 1.00000
  Nd2 Nd 0.33253 0.66747 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.83922 0.16078 0.00000 1.00000
  Cr2 Cr 0.16078 0.83922 0.00000 1.00000
  Cr3 Cr 0.50000 0.50000 0.00000 1.00000
  N1 N 0.58368 0.90225 0.79345 1.00000
  N2 N 0.77807 0.77807 0.20609 1.00000
  N3 N 0.41632 0.09775 0.20655 1.00000
  N4 N 0.90225 0.58368 0.79345 1.00000
  N5 N 0.22193 0.22193 0.79391 1.00000
  N6 N 0.09775 0.41632 0.20655 1.00000
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