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Pr4Nd8Tm3

Alexandria ALEX

Alex-ID: agm003385387 · Space group: C2/m (#12)

Basic Information

Formula
Pr4Nd8Tm3
Alex-ID
agm003385387
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
532.80
ų
Cell a
6.8897
Å
Cell b
9.4649
Å
Cell c
9.4649
Å
α angle
86.72
°
β angle
111.42
°
γ angle
111.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Nd8Tm3
Pr
4.00 · 26.7%
Nd
8.00 · 53.3%
Tm
3.00 · 20.0%

Energy & Stability

Energy above hull
0.3373
eV/atom
Formation energy
0.3361
eV/atom
Corrected total energy
-65.6881
eV
Raw total energy
-65.6881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
28.5369
Total magnetisation
-0.0058
μB

Additional Information

Prototype ID

A3B4C8_67_spg12

Decomposition

PrNd2 NdTm2 Pr

Computed at

2022-03-13 11:01:22.741476

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: agm003385387).

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 agm003385387
data_agm003385387
_cell_length_a     6.88969
_cell_length_b     9.46492
_cell_length_c     9.46492
_cell_angle_alpha  86.72499
_cell_angle_beta   111.42244
_cell_angle_gamma  111.42244
_cell_volume       532.79923
_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 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.00000 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50146 0.26107 0.26107 1.00000
  Nd2 Nd 0.00000 0.64483 0.35517 1.00000
  Nd3 Nd 0.99126 0.27448 0.27448 1.00000
  Nd4 Nd 0.50000 0.74540 0.25460 1.00000
  Nd5 Nd 0.50000 0.25460 0.74540 1.00000
  Nd6 Nd 0.00874 0.72552 0.72552 1.00000
  Nd7 Nd 0.00000 0.35517 0.64483 1.00000
  Nd8 Nd 0.49854 0.73893 0.73893 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
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