Navigation

HEAS Data Platform · Materials Science Database

Pm6Nd3Y2Ho

Alexandria ALEX

Alex-ID: agm004632461 · Space group: C2/m (#12)

Basic Information

Formula
Pm6Nd3Y2Ho
Alex-ID
agm004632461
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
407.84
ų
Cell a
6.3065
Å
Cell b
6.3065
Å
Cell c
12.0269
Å
α angle
95.01
°
β angle
95.01
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Nd3Y2Ho
Pm
6.00 · 50.0%
Nd
3.00 · 25.0%
Y
2.00 · 16.7%
Ho
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
0.0153
eV/atom
Corrected total energy
-60.1423
eV
Raw total energy
-60.1423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
16.7046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Pm3NdY4 PmNd3Y4 Pm2Nd Pm3NdHo4

Computed at

2022-06-30 15:18:09.144504

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: agm004632461).

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 agm004632461
data_agm004632461
_cell_length_a     6.30648
_cell_length_b     6.30648
_cell_length_c     12.02685
_cell_angle_alpha  95.01106
_cell_angle_beta   95.01106
_cell_angle_gamma  120.00863
_cell_volume       407.83779
_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 0.91762 0.58525 0.75366 1.00000
  Pm2 Pm 0.74993 0.74993 0.24651 1.00000
  Pm3 Pm 0.08238 0.41475 0.24634 1.00000
  Pm4 Pm 0.58525 0.91762 0.75366 1.00000
  Pm5 Pm 0.25007 0.25007 0.75349 1.00000
  Pm6 Pm 0.41475 0.08238 0.24634 1.00000
  Nd1 Nd 0.16667 0.83333 0.50000 1.00000
  Nd2 Nd 0.83333 0.16667 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.33339 0.66661 0.00000 1.00000
  Y2 Y 0.66661 0.33339 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
Get direct link