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Er4Sb2N

Alexandria ALEX

Alex-ID: agm003463641 · Space group: C2/m (#12)

Basic Information

Formula
Er4Sb2N
Alex-ID
agm003463641
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.15
ų
Cell a
3.7393
Å
Cell b
8.1475
Å
Cell c
7.9980
Å
α angle
133.88
°
β angle
103.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Sb2N
Er
4.00 · 57.1%
Sb
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1571
eV/atom
Formation energy
-1.0686
eV/atom
Corrected total energy
-41.9291
eV
Raw total energy
-41.9291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3502
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C4_1034_spg12

Decomposition

Er5Sb3 ErSb ErN

Computed at

2022-02-18 09:21:48.644165

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: agm003463641).

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 agm003463641
data_agm003463641
_cell_length_a     3.73934
_cell_length_b     8.14753
_cell_length_c     7.99797
_cell_angle_alpha  133.87749
_cell_angle_beta   103.51902
_cell_angle_gamma  90.00000
_cell_volume       166.14928
_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 0.93996 0.20376 0.87992 1.00000
  Er2 Er 0.06004 0.79624 0.12008 1.00000
  Er3 Er 0.63781 0.22822 0.27563 1.00000
  Er4 Er 0.36219 0.77178 0.72437 1.00000
  Sb1 Sb 0.66019 0.63931 0.32038 1.00000
  Sb2 Sb 0.33981 0.36069 0.67962 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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