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Pr4Nd2Tm

Alexandria ALEX

Alex-ID: agm023934620 · Space group: C2/m (#12)

Basic Information

Formula
Pr4Nd2Tm
Alex-ID
agm023934620
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.14
ų
Cell a
6.3518
Å
Cell b
6.3518
Å
Cell c
8.2177
Å
α angle
82.65
°
β angle
97.35
°
γ angle
131.69
°

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
0.0193
eV/atom
Formation energy
0.0185
eV/atom
Corrected total energy
-33.0224
eV
Raw total energy
-33.0224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7246
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_190_spg87

Decomposition

PrNd2 NdTm2 Pr

Computed at

2025-04-19 00:52:20

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: agm023934620).

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 agm023934620
data_agm023934620
_cell_length_a     6.35179
_cell_length_b     6.35179
_cell_length_c     8.21770
_cell_angle_alpha  82.64518
_cell_angle_beta   97.35482
_cell_angle_gamma  131.68822
_cell_volume       245.14079
_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 0.28570 0.71430 0.35919 1.00000
  Pr2 Pr 0.71430 0.28570 0.64081 1.00000
  Pr3 Pr 0.42947 0.57053 0.78470 1.00000
  Pr4 Pr 0.57053 0.42947 0.21530 1.00000
  Nd1 Nd 0.85706 0.14294 0.07436 1.00000
  Nd2 Nd 0.14294 0.85706 0.92564 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
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