Navigation

HEAS Data Platform · Materials Science Database

Ac5Pm2Nd5

Alexandria ALEX

Alex-ID: agm005663280 · Space group: C2/m (#12)

Basic Information

Formula
Ac5Pm2Nd5
Alex-ID
agm005663280
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
465.88
ų
Cell a
5.9951
Å
Cell b
9.5579
Å
Cell c
9.5865
Å
α angle
66.11
°
β angle
71.78
°
γ angle
71.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Pm2Nd5
Ac
5.00 · 41.7%
Pm
2.00 · 16.7%
Nd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
0.0645
eV/atom
Corrected total energy
-53.1309
eV
Raw total energy
-53.1309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
18.0240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_15_spg12

Decomposition

Pm2Nd Ac Nd

Computed at

2023-06-19 04:32:11.197828

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: agm005663280).

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 agm005663280
data_agm005663280
_cell_length_a     5.99506
_cell_length_b     9.55791
_cell_length_c     9.58650
_cell_angle_alpha  66.11153
_cell_angle_beta   71.77902
_cell_angle_gamma  71.72261
_cell_volume       465.87857
_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 0.87790 0.78478 0.45942 1.00000
  Ac2 Ac 0.25159 0.74261 0.75421 1.00000
  Ac3 Ac 0.74841 0.25739 0.24579 1.00000
  Ac4 Ac 0.12210 0.21522 0.54058 1.00000
  Ac5 Ac 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.87458 0.45285 0.79798 1.00000
  Pm2 Pm 0.12542 0.54715 0.20202 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.37629 0.29386 0.95357 1.00000
  Nd3 Nd 0.37772 0.96154 0.28302 1.00000
  Nd4 Nd 0.62228 0.03846 0.71698 1.00000
  Nd5 Nd 0.62371 0.70614 0.04643 1.00000
Get direct link