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Er5ThScIn2

Alexandria ALEX

Alex-ID: agm005176853 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Er5ThScIn2
Alex-ID
agm005176853
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
541.14
ų
Cell a
7.5059
Å
Cell b
7.5059
Å
Cell c
10.9740
Å
α angle
110.00
°
β angle
110.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5ThScIn2
Er
10.00 · 55.6%
Th
2.00 · 11.1%
Sc
2.00 · 11.1%
In
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2817
eV/atom
Formation energy
0.0427
eV/atom
Corrected total energy
-83.4465
eV
Raw total energy
-83.4465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.0178
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

ErScIn Er2In Er2Th

Computed at

2023-01-19 13:54:10.310284

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: agm005176853).

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 agm005176853
data_agm005176853
_cell_length_a     7.50592
_cell_length_b     7.50592
_cell_length_c     10.97395
_cell_angle_alpha  109.99804
_cell_angle_beta   109.99804
_cell_angle_gamma  90.00000
_cell_volume       541.14074
_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 0.92518 0.42518 0.25145 1.00000
  Er2 Er 0.67373 0.17373 0.74855 1.00000
  Er3 Er 0.07482 0.57482 0.74855 1.00000
  Er4 Er 0.17373 0.07482 0.74855 1.00000
  Er5 Er 0.57482 0.67373 0.74855 1.00000
  Er6 Er 0.82627 0.92518 0.25145 1.00000
  Er7 Er 0.42518 0.32627 0.25145 1.00000
  Er8 Er 0.32627 0.82627 0.25145 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.25000 0.25000 0.50000 1.00000
  Th2 Th 0.75000 0.75000 0.50000 1.00000
  Sc1 Sc 0.25000 0.75000 0.50000 1.00000
  Sc2 Sc 0.75000 0.25000 0.50000 1.00000
  In1 In 0.12500 0.37500 0.00000 1.00000
  In2 In 0.62500 0.12500 0.00000 1.00000
  In3 In 0.37500 0.87500 1.00000 1.00000
  In4 In 0.87500 0.62500 0.00000 1.00000
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