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PmNd6Ho5

Alexandria ALEX

Alex-ID: agm003678873 · Space group: C2/m (#12)

Basic Information

Formula
PmNd6Ho5
Alex-ID
agm003678873
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
398.69
ų
Cell a
11.8787
Å
Cell b
6.2740
Å
Cell c
6.2748
Å
α angle
60.00
°
β angle
84.96
°
γ angle
79.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd6Ho5
Pm
1.00 · 8.3%
Nd
6.00 · 50.0%
Ho
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
0.0151
eV/atom
Corrected total energy
-56.0958
eV
Raw total energy
-56.0958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
13.7358
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_52_spg12

Decomposition

NdHo2 PmNd3Ho4 Nd

Computed at

2022-04-10 00:06:14.803980

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: agm003678873).

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 agm003678873
data_agm003678873
_cell_length_a     11.87868
_cell_length_b     6.27404
_cell_length_c     6.27479
_cell_angle_alpha  60.00397
_cell_angle_beta   84.95586
_cell_angle_gamma  79.87085
_cell_volume       398.69492
_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 0.74873 0.08322 0.33395 1.00000
  Nd2 Nd 0.25127 0.58283 0.33395 1.00000
  Nd3 Nd 0.25128 0.25057 0.00000 1.00000
  Nd4 Nd 0.74872 0.74943 1.00000 1.00000
  Nd5 Nd 0.74873 0.41717 0.66605 1.00000
  Nd6 Nd 0.25127 0.91678 0.66605 1.00000
  Ho1 Ho 0.50000 0.16687 0.66625 1.00000
  Ho2 Ho 1.00000 0.33348 0.33305 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Ho4 Ho 0.00000 0.66653 0.66695 1.00000
  Ho5 Ho 0.50000 0.83313 0.33375 1.00000
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