Navigation

HEAS Data Platform · Materials Science Database

Pm6Nd12Zr

Alexandria ALEX

Alex-ID: agm006117250 · Space group: R-3 (#148)

Basic Information

Formula
Pm6Nd12Zr
Alex-ID
agm006117250
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
650.50
ų
Cell a
9.6416
Å
Cell b
9.6416
Å
Cell c
9.6416
Å
α angle
110.91
°
β angle
110.91
°
γ angle
110.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Nd12Zr
Pm
6.00 · 31.6%
Nd
12.00 · 63.2%
Zr
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0431
eV/atom
Formation energy
0.0414
eV/atom
Corrected total energy
-93.5330
eV
Raw total energy
-93.5329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.0107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_30_spg148

Decomposition

Pm2Nd Nd Zr

Computed at

2023-08-30 04:58:31.788518

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: agm006117250).

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 agm006117250
data_agm006117250
_cell_length_a     9.64155
_cell_length_b     9.64155
_cell_length_c     9.64155
_cell_angle_alpha  110.91375
_cell_angle_beta   110.91376
_cell_angle_gamma  110.91375
_cell_volume       650.50297
_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 0.20681 0.30936 0.46285 1.00000
  Pm2 Pm 0.69064 0.53715 0.79319 1.00000
  Pm3 Pm 0.53715 0.79319 0.69064 1.00000
  Pm4 Pm 0.79319 0.69064 0.53715 1.00000
  Pm5 Pm 0.30936 0.46285 0.20681 1.00000
  Pm6 Pm 0.46285 0.20681 0.30936 1.00000
  Nd1 Nd 0.37266 0.05644 0.58390 1.00000
  Nd2 Nd 0.05644 0.58390 0.37266 1.00000
  Nd3 Nd 0.58390 0.37266 0.05644 1.00000
  Nd4 Nd 0.62734 0.94356 0.41610 1.00000
  Nd5 Nd 0.94356 0.41610 0.62734 1.00000
  Nd6 Nd 0.41610 0.62734 0.94356 1.00000
  Nd7 Nd 0.10235 0.15279 0.74187 1.00000
  Nd8 Nd 0.25813 0.89765 0.84721 1.00000
  Nd9 Nd 0.84721 0.25813 0.89765 1.00000
  Nd10 Nd 0.89765 0.84721 0.25813 1.00000
  Nd11 Nd 0.74187 0.10235 0.15279 1.00000
  Nd12 Nd 0.15279 0.74187 0.10235 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Get direct link