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Pr3Nd2Y6Tm

Alexandria ALEX

Alex-ID: agm004632018 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Nd2Y6Tm
Alex-ID
agm004632018
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
400.31
ų
Cell a
6.2748
Å
Cell b
6.2748
Å
Cell c
11.9221
Å
α angle
95.02
°
β angle
95.02
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Nd2Y6Tm
Pr
3.00 · 25.0%
Nd
2.00 · 16.7%
Y
6.00 · 50.0%
Tm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
0.0137
eV/atom
Corrected total energy
-66.9815
eV
Raw total energy
-66.9815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
15.2225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Pr2NdY6 Pr3NdY4 Pr3Nd3Y2 YTm2

Computed at

2022-06-30 21:37:05.110153

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: agm004632018).

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 agm004632018
data_agm004632018
_cell_length_a     6.27480
_cell_length_b     6.27480
_cell_length_c     11.92210
_cell_angle_alpha  95.01716
_cell_angle_beta   95.01716
_cell_angle_gamma  119.98666
_cell_volume       400.31043
_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 0.16691 0.83309 0.50000 1.00000
  Pr2 Pr 0.83309 0.16691 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.33369 0.66631 0.00000 1.00000
  Nd2 Nd 0.66631 0.33369 0.00000 1.00000
  Y1 Y 0.91771 0.58508 0.75220 1.00000
  Y2 Y 0.74991 0.74991 0.24816 1.00000
  Y3 Y 0.08229 0.41492 0.24780 1.00000
  Y4 Y 0.58508 0.91771 0.75220 1.00000
  Y5 Y 0.25009 0.25009 0.75184 1.00000
  Y6 Y 0.41492 0.08229 0.24780 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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