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Pr2Nd6Y3Tm

Alexandria ALEX

Alex-ID: agm004632010 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Nd6Y3Tm
Alex-ID
agm004632010
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
409.96
ų
Cell a
6.3232
Å
Cell b
6.3232
Å
Cell c
12.0262
Å
α angle
95.02
°
β angle
95.02
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd6Y3Tm
Pr
2.00 · 16.7%
Nd
6.00 · 50.0%
Y
3.00 · 25.0%
Tm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
0.0150
eV/atom
Corrected total energy
-61.8825
eV
Raw total energy
-61.8825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
15.7339
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

NdTm2 PrNd3Y4 Pr3Nd3Y2 Nd

Computed at

2022-06-30 18:13:24.759912

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: agm004632010).

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 agm004632010
data_agm004632010
_cell_length_a     6.32324
_cell_length_b     6.32324
_cell_length_c     12.02622
_cell_angle_alpha  95.02342
_cell_angle_beta   95.02342
_cell_angle_gamma  120.00692
_cell_volume       409.96169
_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 0.33328 0.66672 0.00000 1.00000
  Pr2 Pr 0.66672 0.33328 0.00000 1.00000
  Nd1 Nd 0.91610 0.58454 0.74802 1.00000
  Nd2 Nd 0.75217 0.75217 0.25249 1.00000
  Nd3 Nd 0.08390 0.41546 0.25198 1.00000
  Nd4 Nd 0.58454 0.91610 0.74802 1.00000
  Nd5 Nd 0.24783 0.24783 0.74751 1.00000
  Nd6 Nd 0.41546 0.08390 0.25198 1.00000
  Y1 Y 0.16636 0.83364 0.50000 1.00000
  Y2 Y 0.83364 0.16636 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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