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HEAS Data Platform · Materials Science Database

Er5Sb2N

Alexandria ALEX

Alex-ID: agm003474656 · Space group: Cmcm (#63)

Basic Information

Formula
Er5Sb2N
Alex-ID
agm003474656
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
480.08
ų
Cell a
4.5114
Å
Cell b
8.2281
Å
Cell c
13.4483
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Sb2N
Er
10.00 · 62.5%
Sb
4.00 · 25.0%
N
2.00 · 12.5%

Energy & Stability

Energy above hull
0.5127
eV/atom
Formation energy
-0.5713
eV/atom
Corrected total energy
-87.1643
eV
Raw total energy
-87.1643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
11.7455
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C5_443_spg63

Decomposition

Er6N5 Er5Sb3 Er

Computed at

2022-02-22 14:03:41.151779

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: agm003474656).

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 agm003474656
data_agm003474656
_cell_length_a     4.51142
_cell_length_b     8.22810
_cell_length_c     13.44826
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.91121
_cell_volume       480.08008
_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 0.89900 0.79799 0.88243 1.00000
  Er2 Er 0.89900 0.79799 0.61757 1.00000
  Er3 Er 0.30444 0.60889 0.43889 1.00000
  Er4 Er 0.30444 0.60889 0.06111 1.00000
  Er5 Er 0.73674 0.47348 0.25000 1.00000
  Er6 Er 0.26326 0.52652 0.75000 1.00000
  Er7 Er 0.69556 0.39111 0.56111 1.00000
  Er8 Er 0.69556 0.39111 0.93889 1.00000
  Er9 Er 0.10100 0.20201 0.11757 1.00000
  Er10 Er 0.10100 0.20201 0.38243 1.00000
  Sb1 Sb 0.91068 0.82135 0.37552 1.00000
  Sb2 Sb 0.91068 0.82135 0.12448 1.00000
  Sb3 Sb 0.08932 0.17865 0.62448 1.00000
  Sb4 Sb 0.08932 0.17865 0.87552 1.00000
  N1 N 0.81285 0.62569 0.75000 1.00000
  N2 N 0.18715 0.37431 0.25000 1.00000
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