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Er3(ZnGe2)2

Alexandria ALEX

Alex-ID: agm005669629 · Space group: C2/m (#12)

Basic Information

Formula
Er3(ZnGe2)2
Alex-ID
agm005669629
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.64
ų
Cell a
4.2603
Å
Cell b
5.7507
Å
Cell c
8.9020
Å
α angle
63.54
°
β angle
76.16
°
γ angle
68.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(ZnGe2)2
Er
3.00 · 33.3%
Zn
2.00 · 22.2%
Ge
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0680
eV/atom
Formation energy
-0.5649
eV/atom
Corrected total energy
-39.7986
eV
Raw total energy
-39.7986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0686
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_277_spg12

Decomposition

ErZnGe Er3Ge4 Er4Zn5Ge6

Computed at

2023-06-29 07:50:42.904840

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: agm005669629).

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 agm005669629
data_agm005669629
_cell_length_a     4.26030
_cell_length_b     5.75074
_cell_length_c     8.90196
_cell_angle_alpha  63.54314
_cell_angle_beta   76.15539
_cell_angle_gamma  68.25892
_cell_volume       180.64208
_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 0.33625 0.65506 0.67245 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.66375 0.34494 0.32755 1.00000
  Zn1 Zn 0.38990 0.93972 0.28048 1.00000
  Zn2 Zn 0.61010 0.06028 0.71952 1.00000
  Ge1 Ge 0.28656 0.37579 0.05108 1.00000
  Ge2 Ge 0.71344 0.62421 0.94892 1.00000
  Ge3 Ge 0.06386 0.26182 0.61046 1.00000
  Ge4 Ge 0.93614 0.73818 0.38954 1.00000
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