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HEAS Data Platform · Materials Science Database

ErAlZnGe2

Alexandria ALEX

Alex-ID: agm022708293 · Space group: C2/m (#12)

Basic Information

Formula
ErAlZnGe2
Alex-ID
agm022708293
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.57
ų
Cell a
7.9275
Å
Cell b
7.9275
Å
Cell c
7.1920
Å
α angle
63.39
°
β angle
116.61
°
γ angle
149.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErAlZnGe2
Er
2.00 · 20.0%
Al
2.00 · 20.0%
Zn
2.00 · 20.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4136
eV/atom
Corrected total energy
-41.7735
eV
Raw total energy
-41.7735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1245
eV
DOS at Fermi level
2.0862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1646_spg12

Decomposition

Er(AlGe)2 Al3Zn Er4Zn5Ge6 Ge

Computed at

2024-12-30 21:07:29

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: agm022708293).

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 agm022708293
data_agm022708293
_cell_length_a     7.92753
_cell_length_b     7.92753
_cell_length_c     7.19201
_cell_angle_alpha  63.39373
_cell_angle_beta   116.60627
_cell_angle_gamma  149.26465
_cell_volume       204.57054
_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 0.24994 0.75006 0.75145 1.00000
  Er2 Er 0.75006 0.24994 0.24855 1.00000
  Al1 Al 0.93341 0.06659 0.76116 1.00000
  Al2 Al 0.06659 0.93341 0.23884 1.00000
  Zn1 Zn 0.57019 0.42981 0.74121 1.00000
  Zn2 Zn 0.42981 0.57019 0.25879 1.00000
  Ge1 Ge 0.62690 0.37310 0.46225 1.00000
  Ge2 Ge 0.37310 0.62690 0.53775 1.00000
  Ge3 Ge 0.12553 0.87447 0.96245 1.00000
  Ge4 Ge 0.87447 0.12553 0.03755 1.00000
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