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Er2Sc2Sn2N

Alexandria ALEX

Alex-ID: agm023637372 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Er2Sc2Sn2N
Alex-ID
agm023637372
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
154.76
ų
Cell a
8.4487
Å
Cell b
8.4487
Å
Cell c
8.4487
Å
α angle
149.52
°
β angle
149.52
°
γ angle
43.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Sc2Sn2N
Er
2.00 · 28.6%
Sc
2.00 · 28.6%
Sn
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1409
eV/atom
Corrected total energy
-45.7280
eV
Raw total energy
-45.7280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
5.6918
Total magnetisation
0.0029
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Er4Sc2Sn5 Er3Sc2Sn3 Er5Sn3 ScN

Computed at

2024-12-08 19:51:47

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: agm023637372).

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 agm023637372
data_agm023637372
_cell_length_a     8.44872
_cell_length_b     8.44872
_cell_length_c     8.44872
_cell_angle_alpha  149.51803
_cell_angle_beta   149.51803
_cell_angle_gamma  43.64934
_cell_volume       154.75557
_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 0.15889 0.15889 0.00000 1.00000
  Er2 Er 0.84111 0.84111 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.36142 0.36142 0.00000 1.00000
  Sn2 Sn 0.63858 0.63858 0.00000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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