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Pm3Nd8

Alexandria ALEX

Alex-ID: agm008940923 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Nd8
Alex-ID
agm008940923
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.64
ų
Cell a
6.3628
Å
Cell b
6.3628
Å
Cell c
17.2415
Å
α angle
89.91
°
β angle
89.91
°
γ angle
33.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Nd8
Pm
3.00 · 27.3%
Nd
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
0.0165
eV/atom
Corrected total energy
-52.2499
eV
Raw total energy
-52.2499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.2062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_302_spg12

Decomposition

Pm2Nd Nd

Computed at

2024-05-04 14:16:21.774946

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: agm008940923).

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 agm008940923
data_agm008940923
_cell_length_a     6.36283
_cell_length_b     6.36283
_cell_length_c     17.24151
_cell_angle_alpha  89.91372
_cell_angle_beta   89.91372
_cell_angle_gamma  33.53681
_cell_volume       385.64348
_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 0.81827 0.81827 0.77249 1.00000
  Pm2 Pm 0.18173 0.18173 0.22751 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.54521 0.54521 0.68162 1.00000
  Nd2 Nd 0.63639 0.63639 0.04560 1.00000
  Nd3 Nd 0.36361 0.36361 0.95440 1.00000
  Nd4 Nd 0.45479 0.45479 0.31838 1.00000
  Nd5 Nd 0.27278 0.27278 0.59090 1.00000
  Nd6 Nd 0.72722 0.72722 0.40910 1.00000
  Nd7 Nd 0.90885 0.90885 0.13670 1.00000
  Nd8 Nd 0.09115 0.09115 0.86330 1.00000
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