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Pm3NdCo8

Alexandria ALEX

Alex-ID: agm005992863 · Space group: R3m (#160)

Basic Information

Formula
Pm3NdCo8
Alex-ID
agm005992863
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
193.91
ų
Cell a
5.1586
Å
Cell b
5.1586
Å
Cell c
8.9256
Å
α angle
73.20
°
β angle
73.20
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3NdCo8
Pm
3.00 · 25.0%
Nd
1.00 · 8.3%
Co
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
-0.0439
eV/atom
Corrected total energy
-76.5412
eV
Raw total energy
-76.5412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
19.3281
Total magnetisation
7.3634
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

PmNdCo2 Pm2Co17 PmCo

Computed at

2023-09-07 23:48:43.948499

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: agm005992863).

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 agm005992863
data_agm005992863
_cell_length_a     5.15860
_cell_length_b     5.15860
_cell_length_c     8.92562
_cell_angle_alpha  73.20328
_cell_angle_beta   73.20329
_cell_angle_gamma  60.00000
_cell_volume       193.90943
_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 0.37505 0.37505 0.87487 1.00000
  Pm2 Pm 0.00006 0.00006 0.99981 1.00000
  Pm3 Pm 0.50003 0.50003 0.49991 1.00000
  Nd1 Nd 0.87493 0.87493 0.37521 1.00000
  Co1 Co 0.93841 0.43750 0.18658 1.00000
  Co2 Co 0.43645 0.93760 0.68835 1.00000
  Co3 Co 0.43750 0.43750 0.18658 1.00000
  Co4 Co 0.93760 0.93760 0.68835 1.00000
  Co5 Co 0.18735 0.18735 0.43794 1.00000
  Co6 Co 0.68751 0.68751 0.93746 1.00000
  Co7 Co 0.43750 0.93841 0.18658 1.00000
  Co8 Co 0.93760 0.43645 0.68835 1.00000
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