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PrNd(YIn)2

Alexandria ALEX

Alex-ID: agm045337886 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
PrNd(YIn)2
Alex-ID
agm045337886
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
362.57
ų
Cell a
5.2798
Å
Cell b
6.8441
Å
Cell c
10.0336
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd(YIn)2
Pr
2.00 · 16.7%
Nd
2.00 · 16.7%
Y
4.00 · 33.3%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.3578
eV/atom
Corrected total energy
-60.3364
eV
Raw total energy
-60.3364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
12.5732
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D2_280_spg26

Decomposition

Pr5NdIn2 Pr2Y3In4 PrNd5In2 Y2In

Computed at

2024-12-04 17:09:05

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: agm045337886).

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 agm045337886
data_agm045337886
_cell_length_a     5.27982
_cell_length_b     6.84412
_cell_length_c     10.03358
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       362.57087
_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 0.00000 0.19899 0.32070 1.00000
  Pr2 Pr 0.00000 0.69899 0.67930 1.00000
  Nd1 Nd 0.50000 0.97682 0.53756 1.00000
  Nd2 Nd 0.50000 0.47682 0.46244 1.00000
  Y1 Y 0.00000 0.03945 0.96295 1.00000
  Y2 Y 0.50000 0.31643 0.82404 1.00000
  Y3 Y 0.00000 0.53945 0.03705 1.00000
  Y4 Y 0.50000 0.81643 0.17596 1.00000
  In1 In 0.50000 0.29418 0.13610 1.00000
  In2 In 0.00000 0.22072 0.65429 1.00000
  In3 In 0.50000 0.79418 0.86390 1.00000
  In4 In 0.00000 0.72072 0.34571 1.00000
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