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Dy2Ga2CuIr

Alexandria ALEX

Alex-ID: agm044986060 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
Dy2Ga2CuIr
Alex-ID
agm044986060
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
229.26
ų
Cell a
4.3821
Å
Cell b
6.9288
Å
Cell c
7.5509
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Ga2CuIr
Dy
4.00 · 33.3%
Ga
4.00 · 33.3%
Cu
2.00 · 16.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6945
eV/atom
Corrected total energy
-64.9077
eV
Raw total energy
-64.9077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0791
eV
DOS at Fermi level
6.1817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_619_spg26

Decomposition

Dy2Ga2CuIr

Computed at

2025-02-27 04:46:04

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: agm044986060).

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 agm044986060
data_agm044986060
_cell_length_a     4.38207
_cell_length_b     6.92878
_cell_length_c     7.55093
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.26432
_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
  Dy1 Dy 0.00000 0.47929 0.94199 1.00000
  Dy2 Dy 0.00000 0.97929 0.05801 1.00000
  Dy3 Dy 0.50000 0.50815 0.54498 1.00000
  Dy4 Dy 0.50000 0.00815 0.45502 1.00000
  Ga1 Ga 0.00000 0.32086 0.32261 1.00000
  Ga2 Ga 0.00000 0.82086 0.67739 1.00000
  Ga3 Ga 0.50000 0.67951 0.16606 1.00000
  Ga4 Ga 0.50000 0.17951 0.83394 1.00000
  Cu1 Cu 0.50000 0.79202 0.84401 1.00000
  Cu2 Cu 0.50000 0.29202 0.15599 1.00000
  Ir1 Ir 0.00000 0.21910 0.65501 1.00000
  Ir2 Ir 0.00000 0.71910 0.34499 1.00000
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