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Er5In3

Alexandria ALEX

Alex-ID: agm010176885 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Er5In3
Alex-ID
agm010176885
Elements
2
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
441.78
ų
Cell a
5.1271
Å
Cell b
6.6360
Å
Cell c
12.9846
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5In3
Er
10.00 · 62.5%
In
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-0.3539
eV/atom
Corrected total energy
-67.9091
eV
Raw total energy
-67.9091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
12.7659
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_55_spg55

Decomposition

Er3In2 Er2In

Computed at

2024-05-04 06:50:06.555643

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: agm010176885).

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 agm010176885
data_agm010176885
_cell_length_a     5.12708
_cell_length_b     6.63600
_cell_length_c     12.98462
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       441.77992
_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 0.00000 0.50000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.00000 0.64225 0.77240 1.00000
  Er4 Er 0.00000 0.35775 0.22760 1.00000
  Er5 Er 0.00000 0.14225 0.72760 1.00000
  Er6 Er 0.00000 0.85775 0.27240 1.00000
  Er7 Er 0.50000 0.84336 0.61013 1.00000
  Er8 Er 0.50000 0.15664 0.38987 1.00000
  Er9 Er 0.50000 0.34336 0.88987 1.00000
  Er10 Er 0.50000 0.65664 0.11013 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.50000 0.87411 0.85550 1.00000
  In4 In 0.50000 0.12589 0.14450 1.00000
  In5 In 0.50000 0.37411 0.64450 1.00000
  In6 In 0.50000 0.62589 0.35550 1.00000
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