Navigation

HEAS Data Platform · Materials Science Database

Ac2Pm6Nd

Alexandria ALEX

Alex-ID: agm005651772 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Pm6Nd
Alex-ID
agm005651772
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.72
ų
Cell a
6.4598
Å
Cell b
6.4540
Å
Cell c
9.1336
Å
α angle
89.88
°
β angle
89.72
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pm6Nd
Ac
2.00 · 22.2%
Pm
6.00 · 66.7%
Nd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
0.0310
eV/atom
Corrected total energy
-41.2136
eV
Raw total energy
-41.2136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_164_spg21

Decomposition

Pm2Nd Ac Pm

Computed at

2023-07-12 21:35:30.563523

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: agm005651772).

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 agm005651772
data_agm005651772
_cell_length_a     6.45976
_cell_length_b     6.45404
_cell_length_c     9.13356
_cell_angle_alpha  89.88434
_cell_angle_beta   89.72171
_cell_angle_gamma  59.98359
_cell_volume       329.71731
_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
  Ac1 Ac 0.32908 0.49980 0.82974 1.00000
  Ac2 Ac 0.67092 0.50020 0.17026 1.00000
  Pm1 Pm 0.66330 0.83645 0.83045 1.00000
  Pm2 Pm 0.33670 0.16355 0.16955 1.00000
  Pm3 Pm 0.99997 0.83692 0.16962 1.00000
  Pm4 Pm 0.32957 0.84079 0.49994 1.00000
  Pm5 Pm 0.00003 0.16308 0.83038 1.00000
  Pm6 Pm 0.67043 0.15921 0.50006 1.00000
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
Get direct link