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CaEr4Nb3N8

Alexandria ALEX

Alex-ID: agm044931810 · Space group: R-3m (#166)

Basic Information

Formula
CaEr4Nb3N8
Alex-ID
agm044931810
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
202.33
ų
Cell a
6.5983
Å
Cell b
6.5983
Å
Cell c
6.5983
Å
α angle
59.83
°
β angle
59.83
°
γ angle
59.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaEr4Nb3N8
Ca
1.00 · 6.3%
Er
4.00 · 25.0%
Nb
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0864
eV/atom
Formation energy
-1.5815
eV/atom
Corrected total energy
-139.3870
eV
Raw total energy
-139.3870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6169
Total magnetisation
-0.0019
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ca2NbN3 ErNbN2 ErN

Computed at

2024-10-15 06:19:40.076957

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: agm044931810).

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 agm044931810
data_agm044931810
_cell_length_a     6.59827
_cell_length_b     6.59827
_cell_length_c     6.59827
_cell_angle_alpha  59.82680
_cell_angle_beta   59.82680
_cell_angle_gamma  59.82680
_cell_volume       202.33179
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.00000 0.50000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  Nb3 Nb 0.00000 0.50000 0.50000 1.00000
  N1 N 0.74743 0.26905 0.74743 1.00000
  N2 N 0.74743 0.74743 0.26905 1.00000
  N3 N 0.74478 0.74478 0.74478 1.00000
  N4 N 0.26905 0.74743 0.74743 1.00000
  N5 N 0.73095 0.25257 0.25257 1.00000
  N6 N 0.25522 0.25522 0.25522 1.00000
  N7 N 0.25257 0.25257 0.73095 1.00000
  N8 N 0.25257 0.73095 0.25257 1.00000
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