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ErGaSn

Alexandria ALEX

Alex-ID: agm005656829 · Space group: Cmcm (#63)

Basic Information

Formula
ErGaSn
Alex-ID
agm005656829
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
141.41
ų
Cell a
5.6716
Å
Cell b
6.0899
Å
Cell c
4.9803
Å
α angle
90.00
°
β angle
124.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErGaSn
Er
2.00 · 33.3%
Ga
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1798
eV/atom
Formation energy
-0.4087
eV/atom
Corrected total energy
-25.6422
eV
Raw total energy
-25.6422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1262
eV
DOS at Fermi level
3.1476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7752_spg40

Decomposition

ErGa2 ErSn2

Computed at

2023-06-17 10:14:20.336450

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: agm005656829).

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 agm005656829
data_agm005656829
_cell_length_a     5.67155
_cell_length_b     6.08985
_cell_length_c     4.98034
_cell_angle_alpha  90.00000
_cell_angle_beta   124.70801
_cell_angle_gamma  90.00000
_cell_volume       141.40780
_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 0.66132 0.75000 0.82264 1.00000
  Er2 Er 0.33868 0.25000 0.17736 1.00000
  Ga1 Ga 0.30529 0.75000 0.11058 1.00000
  Ga2 Ga 0.69471 0.25000 0.88942 1.00000
  Sn1 Sn 0.00000 0.50000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.50000 1.00000
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