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Pr4Nd2Tm

Alexandria ALEX

Alex-ID: agm012114605 · Space group: R-3m (#166)

Basic Information

Formula
Pr4Nd2Tm
Alex-ID
agm012114605
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
247.08
ų
Cell a
20.6647
Å
Cell b
20.6647
Å
Cell c
20.6647
Å
α angle
10.34
°
β angle
10.34
°
γ angle
10.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Nd2Tm
Pr
4.00 · 57.1%
Nd
2.00 · 28.6%
Tm
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
0.0466
eV/atom
Corrected total energy
-32.8259
eV
Raw total energy
-32.8259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0489
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C4_8_spg166

Decomposition

PrNd2 NdTm2 Pr

Computed at

2025-05-27 16:28:27

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: agm012114605).

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 agm012114605
data_agm012114605
_cell_length_a     20.66469
_cell_length_b     20.66469
_cell_length_c     20.66469
_cell_angle_alpha  10.34448
_cell_angle_beta   10.34448
_cell_angle_gamma  10.34448
_cell_volume       247.08350
_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 0.30937 0.30937 0.30937 1.00000
  Pr2 Pr 0.12018 0.12018 0.12018 1.00000
  Pr3 Pr 0.69063 0.69063 0.69063 1.00000
  Pr4 Pr 0.87982 0.87982 0.87982 1.00000
  Nd1 Nd 0.40578 0.40578 0.40578 1.00000
  Nd2 Nd 0.59422 0.59422 0.59422 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
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