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Er2ZnGa2Co5

Alexandria ALEX

Alex-ID: agm005140674 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Er2ZnGa2Co5
Alex-ID
agm005140674
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
296.53
ų
Cell a
3.3846
Å
Cell b
9.3601
Å
Cell c
9.3601
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2ZnGa2Co5
Er
4.00 · 20.0%
Zn
2.00 · 10.0%
Ga
4.00 · 20.0%
Co
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1950
eV/atom
Formation energy
-0.1506
eV/atom
Corrected total energy
-107.1742
eV
Raw total energy
-107.1742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8373
Total magnetisation
4.1404
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

ErZn3 Er6Ga7Co16 Er13Zn58 Co

Computed at

2022-07-14 17:37:04.998236

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: agm005140674).

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 agm005140674
data_agm005140674
_cell_length_a     3.38459
_cell_length_b     9.36014
_cell_length_c     9.36014
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       296.53153
_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 0.67352 0.17352 1.00000
  Er2 Er 0.00000 0.32648 0.82648 1.00000
  Er3 Er 0.00000 0.17352 0.32648 1.00000
  Er4 Er 0.00000 0.82648 0.67352 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.12417 0.62417 1.00000
  Ga2 Ga 0.00000 0.87583 0.37583 1.00000
  Ga3 Ga 0.00000 0.62417 0.87583 1.00000
  Ga4 Ga 0.00000 0.37583 0.12417 1.00000
  Co1 Co 0.50000 0.19909 0.06092 1.00000
  Co2 Co 0.50000 0.80091 0.93908 1.00000
  Co3 Co 0.50000 0.06092 0.80091 1.00000
  Co4 Co 0.50000 0.69909 0.43908 1.00000
  Co5 Co 0.50000 0.93908 0.19909 1.00000
  Co6 Co 0.50000 0.30091 0.56092 1.00000
  Co7 Co 0.50000 0.56092 0.69909 1.00000
  Co8 Co 0.50000 0.43908 0.30091 1.00000
  Co9 Co 0.50000 0.50000 0.00000 1.00000
  Co10 Co 0.50000 0.00000 0.50000 1.00000
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