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Dy3ErPt2

Alexandria ALEX

Alex-ID: agm005605331 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Dy3ErPt2
Alex-ID
agm005605331
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
299.19
ų
Cell a
4.7633
Å
Cell b
7.1410
Å
Cell c
8.7959
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3ErPt2
Dy
6.00 · 50.0%
Er
2.00 · 16.7%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.9414
eV/atom
Corrected total energy
-72.3966
eV
Raw total energy
-72.3966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
12.1574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

DyErPt Dy2Pt

Computed at

2023-08-17 17:16:24.117127

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: agm005605331).

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 agm005605331
data_agm005605331
_cell_length_a     4.76330
_cell_length_b     7.14095
_cell_length_c     8.79594
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       299.18975
_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 0.49107 0.91666 1.00000
  Dy2 Dy 0.00000 0.99107 0.08334 1.00000
  Dy3 Dy 0.50000 0.64401 0.16931 1.00000
  Dy4 Dy 0.50000 0.14401 0.83069 1.00000
  Dy5 Dy 0.00000 0.35579 0.33222 1.00000
  Dy6 Dy 0.00000 0.85579 0.66778 1.00000
  Er1 Er 0.50000 0.50886 0.58353 1.00000
  Er2 Er 0.50000 0.00886 0.41647 1.00000
  Pt1 Pt 0.50000 0.74032 0.84206 1.00000
  Pt2 Pt 0.50000 0.24032 0.15794 1.00000
  Pt3 Pt 0.00000 0.25995 0.65636 1.00000
  Pt4 Pt 0.00000 0.75995 0.34364 1.00000
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