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PmNd6Ho

Alexandria ALEX

Alex-ID: agm005779870 · Space group: Fmmm (#69)

Basic Information

Formula
PmNd6Ho
Alex-ID
agm005779870
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
277.14
ų
Cell a
6.3336
Å
Cell b
6.3335
Å
Cell c
8.1838
Å
α angle
105.05
°
β angle
105.05
°
γ angle
109.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd6Ho
Pm
1.00 · 12.5%
Nd
6.00 · 75.0%
Ho
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
0.0190
eV/atom
Corrected total energy
-37.8115
eV
Raw total energy
-37.8115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
12.7434
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_839_spg69

Decomposition

Pm3NdHo4 Pm2Nd Nd

Computed at

2023-07-25 00:10:45.583805

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: agm005779870).

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 agm005779870
data_agm005779870
_cell_length_a     6.33360
_cell_length_b     6.33348
_cell_length_c     8.18380
_cell_angle_alpha  105.05010
_cell_angle_beta   105.05055
_cell_angle_gamma  109.19795
_cell_volume       277.13556
_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 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.62377 0.12383 0.24759 1.00000
  Nd2 Nd 0.87618 0.37624 0.75243 1.00000
  Nd3 Nd 0.24940 0.24941 0.49887 1.00000
  Nd4 Nd 0.12382 0.62376 0.24757 1.00000
  Nd5 Nd 0.37623 0.87617 0.75241 1.00000
  Nd6 Nd 0.75060 0.75059 0.50113 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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