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Pr(Nd6Y)2

Alexandria ALEX

Alex-ID: agm005772000 · Space group: Cmme (#67)

Alexandria Database API

Basic Information

Formula
Pr(Nd6Y)2
Alex-ID
agm005772000
Elements
3
Sites
30
Space group
Cmme (#67)
Crystal system
orthorhombic
Volume
1,063.83
ų
Cell a
6.8768
Å
Cell b
6.8768
Å
Cell c
25.1262
Å
α angle
90.00
°
β angle
90.00
°
γ angle
63.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Nd6Y)2
Pr
2.00 · 6.7%
Nd
24.00 · 80.0%
Y
4.00 · 13.3%

Energy & Stability

Energy above hull
0.1522
eV/atom
Formation energy
0.1498
eV/atom
Corrected total energy
-145.4627
eV
Raw total energy
-145.4627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
43.2565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_71_spg67

Decomposition

PrNd3Y4 Pr3Nd3Y2 Nd

Computed at

2023-07-18 11:25:26.463445

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: agm005772000).

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 agm005772000
data_agm005772000
_cell_length_a     6.87681
_cell_length_b     6.87682
_cell_length_c     25.12616
_cell_angle_alpha  90.00001
_cell_angle_beta   89.99999
_cell_angle_gamma  63.54812
_cell_volume       1063.83335
_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 0.00000 0.00163 1.00000
  Pr2 Pr 0.00000 0.50000 0.99837 1.00000
  Nd1 Nd 0.50000 0.50000 0.80023 1.00000
  Nd2 Nd 0.00000 1.00000 0.80023 1.00000
  Nd3 Nd 0.75242 0.74758 0.86817 1.00000
  Nd4 Nd 0.25342 0.75342 0.92445 1.00000
  Nd5 Nd 1.00000 0.00000 0.32534 1.00000
  Nd6 Nd 0.24658 0.74658 0.07555 1.00000
  Nd7 Nd 0.77411 0.27411 0.56005 1.00000
  Nd8 Nd 0.50000 0.50000 0.32534 1.00000
  Nd9 Nd 0.24758 0.25242 0.86817 1.00000
  Nd10 Nd 0.74758 0.75242 0.13183 1.00000
  Nd11 Nd 0.26957 0.23043 0.58480 1.00000
  Nd12 Nd 0.72589 0.22589 0.43995 1.00000
  Nd13 Nd 0.00000 1.00000 0.67466 1.00000
  Nd14 Nd 0.23043 0.26957 0.41520 1.00000
  Nd15 Nd 0.25242 0.24758 0.13183 1.00000
  Nd16 Nd 0.76957 0.73043 0.41520 1.00000
  Nd17 Nd 0.73043 0.76957 0.58480 1.00000
  Nd18 Nd 1.00000 0.00000 0.19977 1.00000
  Nd19 Nd 0.22589 0.72589 0.56005 1.00000
  Nd20 Nd 0.50000 0.50000 0.67466 1.00000
  Nd21 Nd 0.74658 0.24658 0.92445 1.00000
  Nd22 Nd 0.50000 0.50000 0.19977 1.00000
  Nd23 Nd 0.27411 0.77411 0.43995 1.00000
  Nd24 Nd 0.75342 0.25342 0.07555 1.00000
  Y1 Y 0.50000 0.00000 0.27187 1.00000
  Y2 Y 1.00000 0.50000 0.26761 1.00000
  Y3 Y 0.00000 0.50000 0.72813 1.00000
  Y4 Y 0.50000 1.00000 0.73239 1.00000
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