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ErGa7Cu5

Alexandria ALEX

Alex-ID: agm003679564 · Space group: Imm2 (#44)

Basic Information

Formula
ErGa7Cu5
Alex-ID
agm003679564
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
198.02
ų
Cell a
5.2054
Å
Cell b
6.6959
Å
Cell c
6.6959
Å
α angle
82.92
°
β angle
67.13
°
γ angle
67.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErGa7Cu5
Er
1.00 · 7.7%
Ga
7.00 · 53.8%
Cu
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-0.2273
eV/atom
Corrected total energy
-49.5232
eV
Raw total energy
-49.5232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0244
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_7_spg44

Decomposition

ErGa3 Ga2Cu Er(GaCu)6

Computed at

2022-04-10 06:44:08.407185

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: agm003679564).

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 agm003679564
data_agm003679564
_cell_length_a     5.20542
_cell_length_b     6.69594
_cell_length_c     6.69594
_cell_angle_alpha  82.91551
_cell_angle_beta   67.12638
_cell_angle_gamma  67.12638
_cell_volume       198.02053
_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 0.99864 0.00136 0.00136 1.00000
  Ga1 Ga 0.64691 0.35309 0.35309 1.00000
  Ga2 Ga 0.34511 0.65489 0.65489 1.00000
  Ga3 Ga 0.99183 0.35132 0.66503 1.00000
  Ga4 Ga 0.99183 0.66503 0.35132 1.00000
  Ga5 Ga 0.26937 0.23063 0.23063 1.00000
  Ga6 Ga 0.50826 0.79767 0.18581 1.00000
  Ga7 Ga 0.50826 0.18581 0.79767 1.00000
  Cu1 Cu 0.49981 0.00005 0.49605 1.00000
  Cu2 Cu 0.00408 0.00005 0.49605 1.00000
  Cu3 Cu 0.49981 0.49605 0.00005 1.00000
  Cu4 Cu 0.00408 0.49605 0.00005 1.00000
  Cu5 Cu 0.73201 0.76799 0.76799 1.00000
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