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PmNd7Ga4

Alexandria ALEX

Alex-ID: agm003667061 · Space group: C2/m (#12)

Basic Information

Formula
PmNd7Ga4
Alex-ID
agm003667061
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
347.79
ų
Cell a
5.6781
Å
Cell b
9.2972
Å
Cell c
7.5235
Å
α angle
77.33
°
β angle
67.83
°
γ angle
72.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd7Ga4
Pm
1.00 · 8.3%
Nd
7.00 · 58.3%
Ga
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2034
eV/atom
Formation energy
-0.2006
eV/atom
Corrected total energy
-52.6821
eV
Raw total energy
-52.6821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4398
Total magnetisation
0.2272
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Nd5Ga3 PmNdGa2 Nd

Computed at

2022-04-08 23:00:33.610916

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: agm003667061).

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 agm003667061
data_agm003667061
_cell_length_a     5.67806
_cell_length_b     9.29724
_cell_length_c     7.52353
_cell_angle_alpha  77.32994
_cell_angle_beta   67.83017
_cell_angle_gamma  72.22002
_cell_volume       347.78955
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.79482 0.87938 0.53098 1.00000
  Nd2 Nd 0.20518 0.12062 0.46902 1.00000
  Nd3 Nd 0.06552 0.61224 0.25672 1.00000
  Nd4 Nd 0.93448 0.38776 0.74328 1.00000
  Nd5 Nd 0.29562 0.64343 0.76533 1.00000
  Nd6 Nd 0.50000 0.00000 0.00000 1.00000
  Nd7 Nd 0.70438 0.35657 0.23467 1.00000
  Ga1 Ga 0.55206 0.24378 0.65209 1.00000
  Ga2 Ga 0.44794 0.75622 0.34791 1.00000
  Ga3 Ga 0.67899 0.66934 0.97268 1.00000
  Ga4 Ga 0.32101 0.33066 0.02732 1.00000
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