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Er2Sn3Au5

Alexandria ALEX

Alex-ID: agm012724940 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Er2Sn3Au5
Alex-ID
agm012724940
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
443.61
ų
Cell a
13.5512
Å
Cell b
13.5512
Å
Cell c
7.3014
Å
α angle
90.00
°
β angle
90.00
°
γ angle
160.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Sn3Au5
Er
4.00 · 20.0%
Sn
6.00 · 30.0%
Au
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-0.5278
eV/atom
Corrected total energy
-85.5985
eV
Raw total energy
-85.5985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0291
eV
DOS at Fermi level
8.8691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_206_spg36

Decomposition

ErAu3 ErSnAu SnAu

Computed at

2024-07-14 00:21:40.773882

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: agm012724940).

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 agm012724940
data_agm012724940
_cell_length_a     13.55118
_cell_length_b     13.55118
_cell_length_c     7.30142
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  160.67915
_cell_volume       443.61163
_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 0.97184 0.02816 0.63383 1.00000
  Er2 Er 0.69591 0.30409 0.86836 1.00000
  Er3 Er 0.30409 0.69591 0.36836 1.00000
  Er4 Er 0.02816 0.97184 0.13383 1.00000
  Sn1 Sn 0.28405 0.71595 0.85881 1.00000
  Sn2 Sn 0.10319 0.89681 0.47555 1.00000
  Sn3 Sn 0.55610 0.44390 0.81174 1.00000
  Sn4 Sn 0.71595 0.28405 0.35881 1.00000
  Sn5 Sn 0.44390 0.55610 0.31174 1.00000
  Sn6 Sn 0.89681 0.10319 0.97555 1.00000
  Au1 Au 0.88284 0.11716 0.36156 1.00000
  Au2 Au 0.81558 0.18442 0.66248 1.00000
  Au3 Au 0.18442 0.81558 0.16248 1.00000
  Au4 Au 0.61335 0.38665 0.15458 1.00000
  Au5 Au 0.79613 0.20387 0.10175 1.00000
  Au6 Au 0.46031 0.53969 0.93557 1.00000
  Au7 Au 0.20387 0.79613 0.60175 1.00000
  Au8 Au 0.38665 0.61335 0.65458 1.00000
  Au9 Au 0.53969 0.46031 0.43557 1.00000
  Au10 Au 0.11716 0.88284 0.86156 1.00000
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