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ErTmN2

Alexandria ALEX

Alex-ID: agm071247525 · Space group: C2/m (#12)

Basic Information

Formula
ErTmN2
Alex-ID
agm071247525
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
225.39
ų
Cell a
11.3248
Å
Cell b
11.3248
Å
Cell c
5.9141
Å
α angle
85.01
°
β angle
85.01
°
γ angle
17.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTmN2
Er
4.00 · 25.0%
Tm
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-1.9912
eV/atom
Corrected total energy
-131.6167
eV
Raw total energy
-131.6167
eV

Electronic Structure

Indirect band gap
0.2077
eV
Direct band gap
0.5689
eV
DOS at Fermi level
0.4801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_12261_spg12

Decomposition

ErTm4N5 Er4TmN5

Computed at

2024-11-02 04:17:41.044432

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: agm071247525).

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 agm071247525
data_agm071247525
_cell_length_a     11.32481
_cell_length_b     11.32481
_cell_length_c     5.91408
_cell_angle_alpha  85.00930
_cell_angle_beta   85.00930
_cell_angle_gamma  17.35666
_cell_volume       225.39384
_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 0.93756 0.93756 0.18790 1.00000
  Er2 Er 0.68750 0.68750 0.93745 1.00000
  Er3 Er 0.06244 0.06244 0.81210 1.00000
  Er4 Er 0.31250 0.31250 0.06255 1.00000
  Tm1 Tm 0.18750 0.18750 0.43745 1.00000
  Tm2 Tm 0.43744 0.43744 0.68730 1.00000
  Tm3 Tm 0.81250 0.81250 0.56255 1.00000
  Tm4 Tm 0.56256 0.56256 0.31270 1.00000
  N1 N 0.62519 0.62519 0.62315 1.00000
  N2 N 0.87519 0.87519 0.87330 1.00000
  N3 N 0.37481 0.37481 0.37685 1.00000
  N4 N 0.12481 0.12481 0.12670 1.00000
  N5 N 0.50000 0.50000 0.00000 1.00000
  N6 N 0.25008 0.25008 0.74876 1.00000
  N7 N 0.74992 0.74992 0.25124 1.00000
  N8 N 0.00000 0.00000 0.50000 1.00000
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