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Pr2DyErIn2

Alexandria ALEX

Alex-ID: agm044774725 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
Pr2DyErIn2
Alex-ID
agm044774725
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
360.51
ų
Cell a
5.2642
Å
Cell b
6.8128
Å
Cell c
10.0522
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2DyErIn2
Pr
4.00 · 33.3%
Dy
2.00 · 16.7%
Er
2.00 · 16.7%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-0.3338
eV/atom
Corrected total energy
-52.5526
eV
Raw total energy
-52.5526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
11.9228
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D2_215_spg26

Decomposition

Pr4DyIn3 DyErIn Pr3In Pr4ErIn3

Computed at

2024-12-03 08:10:07

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: agm044774725).

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 agm044774725
data_agm044774725
_cell_length_a     5.26421
_cell_length_b     6.81284
_cell_length_c     10.05217
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       360.51271
_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
  Pr1 Pr 0.50000 0.04316 0.46304 1.00000
  Pr2 Pr 0.00000 0.31708 0.31735 1.00000
  Pr3 Pr 0.50000 0.54316 0.53696 1.00000
  Pr4 Pr 0.00000 0.81708 0.68265 1.00000
  Dy1 Dy 0.50000 0.19802 0.82549 1.00000
  Dy2 Dy 0.50000 0.69802 0.17451 1.00000
  Er1 Er 0.00000 0.97351 0.03675 1.00000
  Er2 Er 0.00000 0.47351 0.96325 1.00000
  In1 In 0.00000 0.29594 0.65467 1.00000
  In2 In 0.50000 0.21828 0.13494 1.00000
  In3 In 0.00000 0.79594 0.34533 1.00000
  In4 In 0.50000 0.71828 0.86506 1.00000
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