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ErTm3Zr4N8

Alexandria ALEX

Alex-ID: agm048485196 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
ErTm3Zr4N8
Alex-ID
agm048485196
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
207.87
ų
Cell a
6.6726
Å
Cell b
6.6726
Å
Cell c
6.6726
Å
α angle
59.54
°
β angle
59.54
°
γ angle
59.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm3Zr4N8
Er
1.00 · 6.3%
Tm
3.00 · 18.8%
Zr
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-1.9688
eV/atom
Corrected total energy
-147.2902
eV
Raw total energy
-147.2902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4838
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

ErZrN2 TmZrN2

Computed at

2025-02-27 16:36:20

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: agm048485196).

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 agm048485196
data_agm048485196
_cell_length_a     6.67256
_cell_length_b     6.67256
_cell_length_c     6.67256
_cell_angle_alpha  59.53942
_cell_angle_beta   59.53942
_cell_angle_gamma  59.53942
_cell_volume       207.86950
_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
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.50000 0.00000 1.00000
  Tm3 Tm 0.50000 0.00000 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.50000 0.50000 1.00000
  Zr3 Zr 0.50000 0.50000 0.00000 1.00000
  Zr4 Zr 0.50000 0.00000 0.50000 1.00000
  N1 N 0.75399 0.25251 0.75399 1.00000
  N2 N 0.75399 0.75399 0.25251 1.00000
  N3 N 0.74680 0.74680 0.74680 1.00000
  N4 N 0.25251 0.75399 0.75399 1.00000
  N5 N 0.74749 0.24601 0.24601 1.00000
  N6 N 0.25320 0.25320 0.25320 1.00000
  N7 N 0.24601 0.24601 0.74749 1.00000
  N8 N 0.24601 0.74749 0.24601 1.00000
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