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Er(TaN2)4

Alexandria ALEX

Alex-ID: agm006089167 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Er(TaN2)4
Alex-ID
agm006089167
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
185.84
ų
Cell a
6.2144
Å
Cell b
6.2144
Å
Cell c
6.6142
Å
α angle
90.00
°
β angle
118.02
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(TaN2)4
Er
1.00 · 7.7%
Ta
4.00 · 30.8%
N
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2631
eV/atom
Formation energy
-1.1116
eV/atom
Corrected total energy
-130.0445
eV
Raw total energy
-130.0445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0564
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C8_10_spg166

Decomposition

Er(TaN2)2 Ta3N5 N2

Computed at

2023-08-30 16:07:26.342183

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: agm006089167).

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 agm006089167
data_agm006089167
_cell_length_a     6.21438
_cell_length_b     6.21438
_cell_length_c     6.61423
_cell_angle_alpha  89.99923
_cell_angle_beta   118.02039
_cell_angle_gamma  120.00009
_cell_volume       185.83553
_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
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.50000 1.00000 1.00000
  Ta3 Ta 0.50000 0.50000 0.00000 1.00000
  Ta4 Ta 0.50000 0.00000 0.00000 1.00000
  N1 N 0.45720 0.72859 0.18579 1.00000
  N2 N 0.54280 0.27141 0.81421 1.00000
  N3 N 0.47150 0.23575 0.20107 1.00000
  N4 N 0.03468 0.27044 0.79893 1.00000
  N5 N 0.52850 0.76425 0.79893 1.00000
  N6 N 0.03468 0.76425 0.79893 1.00000
  N7 N 0.96532 0.23575 0.20107 1.00000
  N8 N 0.96532 0.72956 0.20107 1.00000
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