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Er2TmNbN4

Alexandria ALEX

Alex-ID: agm020069618 · Space group: Imma (#74)

Basic Information

Formula
Er2TmNbN4
Alex-ID
agm020069618
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
208.43
ų
Cell a
6.6521
Å
Cell b
6.6521
Å
Cell c
6.6521
Å
α angle
119.65
°
β angle
120.17
°
γ angle
90.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2TmNbN4
Er
4.00 · 25.0%
Tm
2.00 · 12.5%
Nb
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-1.7826
eV/atom
Corrected total energy
-139.4748
eV
Raw total energy
-139.4748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
4.9632
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

TmNbN2 ErN

Computed at

2024-06-27 09:02:15.047943

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: agm020069618).

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 agm020069618
data_agm020069618
_cell_length_a     6.65207
_cell_length_b     6.65207
_cell_length_c     6.65207
_cell_angle_alpha  119.64673
_cell_angle_beta   120.16622
_cell_angle_gamma  90.16265
_cell_volume       208.42803
_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 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  Er4 Er 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.50000 0.00000 1.00000
  Nb1 Nb 0.50000 0.00000 0.50000 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  N1 N 0.23923 0.24052 0.99871 1.00000
  N2 N 0.74182 0.24052 0.50129 1.00000
  N3 N 0.25818 0.75948 0.49871 1.00000
  N4 N 0.76077 0.75948 0.00129 1.00000
  N5 N 0.75067 0.76374 0.51307 1.00000
  N6 N 0.75067 0.23760 0.98693 1.00000
  N7 N 0.24933 0.76240 0.01307 1.00000
  N8 N 0.24933 0.23626 0.48693 1.00000
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