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Er5Al3Zn3Ge4

Alexandria ALEX

Alex-ID: agm016659367 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Er5Al3Zn3Ge4
Alex-ID
agm016659367
Elements
4
Sites
30
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
590.33
ų
Cell a
4.1489
Å
Cell b
7.0001
Å
Cell c
20.3259
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Al3Zn3Ge4
Er
10.00 · 33.3%
Al
6.00 · 20.0%
Zn
6.00 · 20.0%
Ge
8.00 · 26.7%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.5913
eV/atom
Corrected total energy
-130.4488
eV
Raw total energy
-130.4488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0379
eV
DOS at Fermi level
14.1184
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4D5_1_spg59

Decomposition

Er3Al3ZnGe2 ErZnGe

Computed at

2025-02-04 07:18:40

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: agm016659367).

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 agm016659367
data_agm016659367
_cell_length_a     4.14895
_cell_length_b     7.00013
_cell_length_c     20.32593
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       590.32965
_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 0.01151 0.62422 1.00000
  Er2 Er 0.50000 0.48842 0.82251 1.00000
  Er3 Er 0.00000 0.51158 0.67749 1.00000
  Er4 Er 0.50000 0.39152 0.00000 1.00000
  Er5 Er 0.00000 0.60848 0.50000 1.00000
  Er6 Er 0.00000 0.51158 0.32251 1.00000
  Er7 Er 0.50000 0.98849 0.87578 1.00000
  Er8 Er 0.00000 0.01151 0.37578 1.00000
  Er9 Er 0.50000 0.48842 0.17749 1.00000
  Er10 Er 0.50000 0.98849 0.12422 1.00000
  Al1 Al 0.50000 0.32593 0.57128 1.00000
  Al2 Al 0.50000 0.32593 0.42872 1.00000
  Al3 Al 0.00000 0.03491 0.00000 1.00000
  Al4 Al 0.50000 0.96509 0.50000 1.00000
  Al5 Al 0.00000 0.67407 0.92872 1.00000
  Al6 Al 0.00000 0.67407 0.07128 1.00000
  Zn1 Zn 0.00000 0.16793 0.78122 1.00000
  Zn2 Zn 0.50000 0.83207 0.71878 1.00000
  Zn3 Zn 0.50000 0.79774 0.00000 1.00000
  Zn4 Zn 0.00000 0.16793 0.21878 1.00000
  Zn5 Zn 0.00000 0.20226 0.50000 1.00000
  Zn6 Zn 0.50000 0.83207 0.28122 1.00000
  Ge1 Ge 0.50000 0.70572 0.59706 1.00000
  Ge2 Ge 0.50000 0.22003 0.29249 1.00000
  Ge3 Ge 0.00000 0.77997 0.20751 1.00000
  Ge4 Ge 0.00000 0.29428 0.09706 1.00000
  Ge5 Ge 0.00000 0.29428 0.90294 1.00000
  Ge6 Ge 0.00000 0.77997 0.79249 1.00000
  Ge7 Ge 0.50000 0.22003 0.70751 1.00000
  Ge8 Ge 0.50000 0.70572 0.40294 1.00000
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