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DyEr2(InPt)3

Alexandria ALEX

Alex-ID: agm032811684 · Space group: Amm2 (#38)

Basic Information

Formula
DyEr2(InPt)3
Alex-ID
agm032811684
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
195.25
ų
Cell a
7.6941
Å
Cell b
7.6941
Å
Cell c
3.8123
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyEr2(InPt)3
Dy
1.00 · 11.1%
Er
2.00 · 22.2%
In
3.00 · 33.3%
Pt
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-0.9791
eV/atom
Corrected total energy
-49.1141
eV
Raw total energy
-49.1141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
7.3907
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_61_spg1

Decomposition

DyInPt ErInPt

Computed at

2024-11-07 19:02:21.238164

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: agm032811684).

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 agm032811684
data_agm032811684
_cell_length_a     7.69415
_cell_length_b     7.69415
_cell_length_c     3.81230
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.10368
_cell_volume       195.24670
_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 0.59553 0.59553 0.00000 1.00000
  Er1 Er 0.40420 0.00012 0.00000 1.00000
  Er2 Er 0.00012 0.40420 0.00000 1.00000
  In1 In 0.26276 0.26276 0.50000 1.00000
  In2 In 0.73725 0.00029 0.50000 1.00000
  In3 In 0.00029 0.73725 0.50000 1.00000
  Pt1 Pt 0.33178 0.66709 0.50000 1.00000
  Pt2 Pt 0.66709 0.33178 0.50000 1.00000
  Pt3 Pt 0.00087 0.00087 0.00000 1.00000
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