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Pm6NdTh

Alexandria ALEX

Alex-ID: agm005752244 · Space group: C2/m (#12)

Basic Information

Formula
Pm6NdTh
Alex-ID
agm005752244
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.39
ų
Cell a
6.7805
Å
Cell b
6.6573
Å
Cell c
6.9221
Å
α angle
89.37
°
β angle
60.69
°
γ angle
88.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6NdTh
Pm
6.00 · 75.0%
Nd
1.00 · 12.5%
Th
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1984
eV/atom
Formation energy
0.1971
eV/atom
Corrected total energy
-39.1218
eV
Raw total energy
-39.1218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0794
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC6_257_spg12

Decomposition

Pm Pm2Nd Th

Computed at

2023-07-25 00:16:07.815224

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: agm005752244).

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 agm005752244
data_agm005752244
_cell_length_a     6.78052
_cell_length_b     6.65732
_cell_length_c     6.92210
_cell_angle_alpha  89.37395
_cell_angle_beta   60.68733
_cell_angle_gamma  88.77159
_cell_volume       272.39427
_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 0.08191 0.75269 0.49535 1.00000
  Pm2 Pm 0.57733 0.75258 0.50462 1.00000
  Pm3 Pm 0.42267 0.24742 0.49538 1.00000
  Pm4 Pm 0.91809 0.24731 0.50465 1.00000
  Pm5 Pm 0.53523 0.75666 0.00004 1.00000
  Pm6 Pm 0.46477 0.24334 0.99996 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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