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Er5Sc5Ge6

Alexandria ALEX

Alex-ID: agm016938457 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Er5Sc5Ge6
Alex-ID
agm016938457
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
354.35
ų
Cell a
8.2215
Å
Cell b
8.2215
Å
Cell c
6.0380
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Sc5Ge6
Er
5.00 · 31.3%
Sc
5.00 · 31.3%
Ge
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8305
eV/atom
Corrected total energy
-95.4638
eV
Raw total energy
-95.4638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
10.2735
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B5C6_6_spg38

Decomposition

Er5Sc5Ge6

Computed at

2024-12-14 12:34:33

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: agm016938457).

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 agm016938457
data_agm016938457
_cell_length_a     8.22146
_cell_length_b     8.22146
_cell_length_c     6.03795
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.74368
_cell_volume       354.35134
_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 0.00023 0.75734 0.50000 1.00000
  Er2 Er 0.75734 0.00023 0.50000 1.00000
  Er3 Er 0.75444 0.75444 0.00000 1.00000
  Er4 Er 0.00132 0.24282 0.00000 1.00000
  Er5 Er 0.24282 0.00132 0.00000 1.00000
  Sc1 Sc 0.66557 0.33265 0.25062 1.00000
  Sc2 Sc 0.33265 0.66557 0.25062 1.00000
  Sc3 Sc 0.33265 0.66557 0.74938 1.00000
  Sc4 Sc 0.66557 0.33265 0.74938 1.00000
  Sc5 Sc 0.24506 0.24506 0.50000 1.00000
  Ge1 Ge 0.59776 0.59776 0.50000 1.00000
  Ge2 Ge 0.00543 0.39583 0.50000 1.00000
  Ge3 Ge 0.39583 0.00543 0.50000 1.00000
  Ge4 Ge 0.39839 0.39839 0.00000 1.00000
  Ge5 Ge 0.00064 0.60205 0.00000 1.00000
  Ge6 Ge 0.60205 0.00064 0.00000 1.00000
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