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Er2CuGeH

Alexandria ALEX

Alex-ID: agm007183458 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Er2CuGeH
Alex-ID
agm007183458
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
178.07
ų
Cell a
4.0864
Å
Cell b
5.7159
Å
Cell c
8.2807
Å
α angle
67.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2CuGeH
Er
4.00 · 40.0%
Cu
2.00 · 20.0%
Ge
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0716
eV/atom
Formation energy
-0.6103
eV/atom
Corrected total energy
-48.3888
eV
Raw total energy
-48.3888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
5.5124
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

ErCuGe ErCu2 ErH2 Er5Ge3

Computed at

2024-03-06 02:03:12.758273

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: agm007183458).

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 agm007183458
data_agm007183458
_cell_length_a     4.08644
_cell_length_b     5.71585
_cell_length_c     8.28065
_cell_angle_alpha  67.02302
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       178.06979
_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 0.25000 0.27174 0.43785 1.00000
  Er2 Er 0.25000 0.29431 0.92697 1.00000
  Er3 Er 0.75000 0.72826 0.56215 1.00000
  Er4 Er 0.75000 0.70569 0.07303 1.00000
  Cu1 Cu 0.75000 0.14206 0.22172 1.00000
  Cu2 Cu 0.25000 0.85794 0.77828 1.00000
  Ge1 Ge 0.75000 0.14817 0.71847 1.00000
  Ge2 Ge 0.25000 0.85183 0.28153 1.00000
  H1 H 0.75000 0.36522 0.01108 1.00000
  H2 H 0.25000 0.63478 0.98892 1.00000
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