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Pm6Nd8Tm

Alexandria ALEX

Alex-ID: agm006004293 · Space group: R-3 (#148)

Basic Information

Formula
Pm6Nd8Tm
Alex-ID
agm006004293
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
524.71
ų
Cell a
8.8417
Å
Cell b
8.8417
Å
Cell c
8.8417
Å
α angle
63.32
°
β angle
63.32
°
γ angle
63.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Nd8Tm
Pm
6.00 · 40.0%
Nd
8.00 · 53.3%
Tm
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1156
eV/atom
Formation energy
0.1129
eV/atom
Corrected total energy
-69.4602
eV
Raw total energy
-69.4602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.0317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_70_spg148

Decomposition

Pm2Nd Nd PmTm2

Computed at

2023-08-31 09:24:39.103957

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: agm006004293).

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 agm006004293
data_agm006004293
_cell_length_a     8.84172
_cell_length_b     8.84172
_cell_length_c     8.84172
_cell_angle_alpha  63.32155
_cell_angle_beta   63.32155
_cell_angle_gamma  63.32154
_cell_volume       524.71033
_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 0.90212 0.46042 0.76000 1.00000
  Pm2 Pm 0.24000 0.09788 0.53958 1.00000
  Pm3 Pm 0.53958 0.24000 0.09788 1.00000
  Pm4 Pm 0.46042 0.76000 0.90212 1.00000
  Pm5 Pm 0.76000 0.90212 0.46042 1.00000
  Pm6 Pm 0.09788 0.53958 0.24000 1.00000
  Nd1 Nd 0.11312 0.71748 0.75107 1.00000
  Nd2 Nd 0.24893 0.88688 0.28252 1.00000
  Nd3 Nd 0.28252 0.24893 0.88688 1.00000
  Nd4 Nd 0.57796 0.57796 0.57796 1.00000
  Nd5 Nd 0.42204 0.42204 0.42204 1.00000
  Nd6 Nd 0.71748 0.75107 0.11312 1.00000
  Nd7 Nd 0.75107 0.11312 0.71748 1.00000
  Nd8 Nd 0.88688 0.28252 0.24893 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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