Navigation

HEAS Data Platform · Materials Science Database

Ac4PrNd

Alexandria ALEX

Alex-ID: agm069130244 · Space group: C2/m (#12)

Basic Information

Formula
Ac4PrNd
Alex-ID
agm069130244
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.43
ų
Cell a
8.6504
Å
Cell b
8.6504
Å
Cell c
7.8528
Å
α angle
76.92
°
β angle
103.08
°
γ angle
153.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4PrNd
Ac
4.00 · 66.7%
Pr
1.00 · 16.7%
Nd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
0.0244
eV/atom
Corrected total energy
-25.8436
eV
Raw total energy
-25.8436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
12.0827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_634_spg8

Decomposition

PrNd2 Ac Pr

Computed at

2025-04-16 03:46:01

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: agm069130244).

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 agm069130244
data_agm069130244
_cell_length_a     8.65036
_cell_length_b     8.65036
_cell_length_c     7.85284
_cell_angle_alpha  76.91585
_cell_angle_beta   103.08415
_cell_angle_gamma  153.90092
_cell_volume       251.43083
_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 0.33858 0.66142 0.66877 1.00000
  Ac2 Ac 0.66142 0.33858 0.33123 1.00000
  Ac3 Ac 0.33837 0.66163 0.16951 1.00000
  Ac4 Ac 0.66163 0.33837 0.83049 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
Get direct link