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Er2UNbN4

Alexandria ALEX

Alex-ID: agm014640478 · Space group: Imma (#74)

Basic Information

Formula
Er2UNbN4
Alex-ID
agm014640478
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
211.41
ų
Cell a
6.6752
Å
Cell b
6.6752
Å
Cell c
6.6752
Å
α angle
119.65
°
β angle
119.66
°
γ angle
90.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2UNbN4
Er
4.00 · 25.0%
U
2.00 · 12.5%
Nb
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0678
eV/atom
Formation energy
-1.6666
eV/atom
Corrected total energy
-151.2528
eV
Raw total energy
-151.2528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
11.9730
Total magnetisation
1.4846
μB

Additional Information

Prototype ID

ABC2D4_985_spg5

Decomposition

ErNbN2 Er5UN6 UNbN2

Computed at

2024-06-27 09:01:09.838136

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: agm014640478).

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 agm014640478
data_agm014640478
_cell_length_a     6.67525
_cell_length_b     6.67525
_cell_length_c     6.67525
_cell_angle_alpha  119.65403
_cell_angle_beta   119.65629
_cell_angle_gamma  90.59832
_cell_volume       211.40709
_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 0.00000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Er3 Er 0.50000 0.00000 0.00000 1.00000
  Er4 Er 0.50000 0.50000 0.50000 1.00000
  U1 U 0.50000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.50000 0.00000 1.00000
  Nb2 Nb 0.00000 0.00000 0.50000 1.00000
  N1 N 0.24584 0.24048 0.49464 1.00000
  N2 N 0.24584 0.75121 0.00536 1.00000
  N3 N 0.75416 0.24879 0.99464 1.00000
  N4 N 0.75416 0.75952 0.50536 1.00000
  N5 N 0.24655 0.75650 0.49005 1.00000
  N6 N 0.76645 0.75650 0.00995 1.00000
  N7 N 0.23355 0.24350 0.99005 1.00000
  N8 N 0.75345 0.24350 0.50995 1.00000
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