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PrNd3(YTm3)2

Alexandria ALEX

Alex-ID: agm004632011 · Space group: C2/m (#12)

Basic Information

Formula
PrNd3(YTm3)2
Alex-ID
agm004632011
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.26
ų
Cell a
6.1915
Å
Cell b
6.1915
Å
Cell c
11.7539
Å
α angle
95.02
°
β angle
95.02
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd3(YTm3)2
Pr
1.00 · 8.3%
Nd
3.00 · 25.0%
Y
2.00 · 16.7%
Tm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
0.0231
eV/atom
Corrected total energy
-58.5791
eV
Raw total energy
-58.5791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
14.8706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

NdTm2 PrNd3Y4 Pr3Nd3Y2 YTm2

Computed at

2022-06-30 15:58:19.107006

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: agm004632011).

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 agm004632011
data_agm004632011
_cell_length_a     6.19149
_cell_length_b     6.19149
_cell_length_c     11.75388
_cell_angle_alpha  95.02455
_cell_angle_beta   95.02455
_cell_angle_gamma  119.98018
_cell_volume       384.26059
_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 0.16681 0.83319 0.50000 1.00000
  Nd2 Nd 0.83319 0.16681 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.33322 0.66678 0.00000 1.00000
  Y2 Y 0.66678 0.33322 0.00000 1.00000
  Tm1 Tm 0.91661 0.58329 0.75097 1.00000
  Tm2 Tm 0.75002 0.75002 0.24910 1.00000
  Tm3 Tm 0.08339 0.41671 0.24903 1.00000
  Tm4 Tm 0.58329 0.91661 0.75097 1.00000
  Tm5 Tm 0.24998 0.24998 0.75090 1.00000
  Tm6 Tm 0.41671 0.08339 0.24903 1.00000
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