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Er3Ta(MoN3)2

Alexandria ALEX

Alex-ID: agm047769124 · Space group: C2/m (#12)

Basic Information

Formula
Er3Ta(MoN3)2
Alex-ID
agm047769124
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.17
ų
Cell a
5.5681
Å
Cell b
5.5681
Å
Cell c
5.5839
Å
α angle
80.39
°
β angle
80.39
°
γ angle
118.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Ta(MoN3)2
Er
3.00 · 25.0%
Ta
1.00 · 8.3%
Mo
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1208
eV/atom
Formation energy
-1.3463
eV/atom
Corrected total energy
-111.0733
eV
Raw total energy
-111.0733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
4.9727
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

ErMoN2 Er(TaN2)2 ErN Mo

Computed at

2024-08-14 20:24:28.214922

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: agm047769124).

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 agm047769124
data_agm047769124
_cell_length_a     5.56806
_cell_length_b     5.56806
_cell_length_c     5.58391
_cell_angle_alpha  80.39220
_cell_angle_beta   80.39220
_cell_angle_gamma  118.89445
_cell_volume       143.16516
_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 0.82893 0.17107 0.50000 1.00000
  Er2 Er 0.17107 0.82893 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.65111 0.34889 0.00000 1.00000
  Mo2 Mo 0.34889 0.65111 0.00000 1.00000
  N1 N 0.60242 0.92940 0.22528 1.00000
  N2 N 0.75898 0.75898 0.75942 1.00000
  N3 N 0.39758 0.07060 0.77472 1.00000
  N4 N 0.92940 0.60242 0.22528 1.00000
  N5 N 0.24102 0.24102 0.24058 1.00000
  N6 N 0.07060 0.39758 0.77472 1.00000
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