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PrNd2(YTm2)3

Alexandria ALEX

Alex-ID: agm004632007 · Space group: C2/m (#12)

Basic Information

Formula
PrNd2(YTm2)3
Alex-ID
agm004632007
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.29
ų
Cell a
6.1777
Å
Cell b
6.1777
Å
Cell c
11.7422
Å
α angle
95.02
°
β angle
95.02
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd2(YTm2)3
Pr
1.00 · 8.3%
Nd
2.00 · 16.7%
Y
3.00 · 25.0%
Tm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
0.0268
eV/atom
Corrected total energy
-60.2257
eV
Raw total energy
-60.2257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
16.8416
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

NdTm2 PrNd3Y4 Pr3Nd3Y2 YTm2

Computed at

2022-06-30 18:26:50.733096

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: agm004632007).

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 agm004632007
data_agm004632007
_cell_length_a     6.17768
_cell_length_b     6.17768
_cell_length_c     11.74225
_cell_angle_alpha  95.01989
_cell_angle_beta   95.01989
_cell_angle_gamma  119.95408
_cell_volume       382.28656
_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 0.00000 0.00000 1.00000
  Nd1 Nd 0.33324 0.66676 0.00000 1.00000
  Nd2 Nd 0.66676 0.33324 0.00000 1.00000
  Y1 Y 0.16663 0.83337 0.50000 1.00000
  Y2 Y 0.83337 0.16663 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.91535 0.58185 0.74732 1.00000
  Tm2 Tm 0.75108 0.75108 0.25255 1.00000
  Tm3 Tm 0.08465 0.41815 0.25268 1.00000
  Tm4 Tm 0.58185 0.91535 0.74732 1.00000
  Tm5 Tm 0.24892 0.24892 0.74745 1.00000
  Tm6 Tm 0.41815 0.08465 0.25268 1.00000
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