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Er3Th(NbN2)4

Alexandria ALEX

Alex-ID: agm044690465 · Space group: R-3m (#166)

Basic Information

Formula
Er3Th(NbN2)4
Alex-ID
agm044690465
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
202.67
ų
Cell a
6.5964
Å
Cell b
6.5964
Å
Cell c
6.5964
Å
α angle
59.94
°
β angle
59.94
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Th(NbN2)4
Er
3.00 · 18.8%
Th
1.00 · 6.3%
Nb
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1352
eV/atom
Formation energy
-1.5204
eV/atom
Corrected total energy
-149.3365
eV
Raw total energy
-149.3365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9885
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

ErNbN2 ThNbN2

Computed at

2024-10-25 05:18:47.337699

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: agm044690465).

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 agm044690465
data_agm044690465
_cell_length_a     6.59635
_cell_length_b     6.59635
_cell_length_c     6.59635
_cell_angle_alpha  59.93754
_cell_angle_beta   59.93754
_cell_angle_gamma  59.93754
_cell_volume       202.66593
_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
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.00000 0.00000 1.00000
  Nb3 Nb 0.00000 0.50000 0.00000 1.00000
  Nb4 Nb 0.00000 0.00000 0.50000 1.00000
  N1 N 0.26227 0.26227 0.74743 1.00000
  N2 N 0.26227 0.74743 0.26227 1.00000
  N3 N 0.24430 0.24430 0.24430 1.00000
  N4 N 0.74743 0.26227 0.26227 1.00000
  N5 N 0.25257 0.73773 0.73773 1.00000
  N6 N 0.75570 0.75570 0.75570 1.00000
  N7 N 0.73773 0.25257 0.73773 1.00000
  N8 N 0.73773 0.73773 0.25257 1.00000
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