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Er4ScAs5

Alexandria ALEX

Alex-ID: agm006102433 · Space group: I4/m (#87)

Basic Information

Formula
Er4ScAs5
Alex-ID
agm006102433
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
234.19
ų
Cell a
5.7293
Å
Cell b
7.0058
Å
Cell c
7.0058
Å
α angle
80.38
°
β angle
65.86
°
γ angle
65.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4ScAs5
Er
4.00 · 40.0%
Sc
1.00 · 10.0%
As
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-1.4806
eV/atom
Corrected total energy
-62.6368
eV
Raw total energy
-62.6367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2687
eV
DOS at Fermi level
0.8862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_593_spg87

Decomposition

ScAs ErAs

Computed at

2023-10-18 01:24:14

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: agm006102433).

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 agm006102433
data_agm006102433
_cell_length_a     5.72930
_cell_length_b     7.00583
_cell_length_c     7.00584
_cell_angle_alpha  80.37525
_cell_angle_beta   65.86460
_cell_angle_gamma  65.86459
_cell_volume       234.18793
_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 0.40294 0.39800 0.79821 1.00000
  Er2 Er 0.80094 0.79821 0.60200 1.00000
  Er3 Er 0.20115 0.20179 0.39800 1.00000
  Er4 Er 0.59915 0.60200 0.20179 1.00000
  Sc1 Sc 0.00084 0.00000 1.00000 1.00000
  As1 As 0.90293 0.39196 0.80429 1.00000
  As2 As 0.29489 0.80429 0.60804 1.00000
  As3 As 0.70722 0.19571 0.39196 1.00000
  As4 As 0.09917 0.60804 0.19571 1.00000
  As5 As 0.50106 0.00000 0.00000 1.00000
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