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Pm5(Nd6Th)2

Alexandria ALEX

Alex-ID: agm005649847 · Space group: C2/m (#12)

Basic Information

Formula
Pm5(Nd6Th)2
Alex-ID
agm005649847
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
673.78
ų
Cell a
7.1549
Å
Cell b
8.8359
Å
Cell c
11.9119
Å
α angle
109.30
°
β angle
107.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(Nd6Th)2
Pm
5.00 · 26.3%
Nd
12.00 · 63.2%
Th
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1537
eV/atom
Formation energy
0.1524
eV/atom
Corrected total energy
-92.9711
eV
Raw total energy
-92.9711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.8653
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B5C12_201_spg12

Decomposition

Pm2Nd Nd Th

Computed at

2023-06-26 01:31:10.502621

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: agm005649847).

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 agm005649847
data_agm005649847
_cell_length_a     7.15490
_cell_length_b     8.83585
_cell_length_c     11.91190
_cell_angle_alpha  109.30460
_cell_angle_beta   107.47717
_cell_angle_gamma  90.00000
_cell_volume       673.77891
_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
  Pm1 Pm 0.75127 0.50873 0.50255 1.00000
  Pm2 Pm 0.64893 0.09611 0.29786 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.35107 0.90389 0.70214 1.00000
  Pm5 Pm 0.24873 0.49127 0.49745 1.00000
  Nd1 Nd 0.86294 0.95310 0.72588 1.00000
  Nd2 Nd 0.45476 0.79364 0.40330 1.00000
  Nd3 Nd 0.94855 0.79364 0.40330 1.00000
  Nd4 Nd 0.36140 0.38570 0.21323 1.00000
  Nd5 Nd 0.85183 0.38570 0.21323 1.00000
  Nd6 Nd 0.54652 0.70225 0.09304 1.00000
  Nd7 Nd 0.45348 0.29775 0.90696 1.00000
  Nd8 Nd 0.63860 0.61430 0.78677 1.00000
  Nd9 Nd 0.14817 0.61430 0.78677 1.00000
  Nd10 Nd 0.54524 0.20636 0.59670 1.00000
  Nd11 Nd 0.05145 0.20636 0.59670 1.00000
  Nd12 Nd 0.13706 0.04690 0.27412 1.00000
  Th1 Th 0.74972 0.00000 1.00000 1.00000
  Th2 Th 0.25028 1.00000 0.00000 1.00000
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