Navigation

HEAS Data Platform · Materials Science Database

PmNdHo6

Alexandria ALEX

Alex-ID: agm005779880 · Space group: C2/m (#12)

Basic Information

Formula
PmNdHo6
Alex-ID
agm005779880
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.95
ų
Cell a
6.0875
Å
Cell b
6.0875
Å
Cell c
9.3639
Å
α angle
86.76
°
β angle
117.16
°
γ angle
112.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNdHo6
Pm
1.00 · 12.5%
Nd
1.00 · 12.5%
Ho
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3750
eV/atom
Formation energy
0.3699
eV/atom
Corrected total energy
-34.0348
eV
Raw total energy
-34.0348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
11.5260
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC6_458_spg12

Decomposition

Nd2Ho7 PmNdHo4 PmHo8

Computed at

2023-07-25 00:17:43.286116

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: agm005779880).

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 agm005779880
data_agm005779880
_cell_length_a     6.08746
_cell_length_b     6.08746
_cell_length_c     9.36390
_cell_angle_alpha  86.75618
_cell_angle_beta   117.16414
_cell_angle_gamma  112.62986
_cell_volume       281.94552
_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 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.36158 0.45778 0.29972 1.00000
  Ho2 Ho 0.84194 0.93814 0.29972 1.00000
  Ho3 Ho 0.15806 0.06186 0.70028 1.00000
  Ho4 Ho 0.63842 0.54222 0.70028 1.00000
  Ho5 Ho 0.70167 0.37440 0.07607 1.00000
  Ho6 Ho 0.29833 0.62560 0.92393 1.00000
Get direct link