Navigation

HEAS Data Platform · Materials Science Database

Ac3Pm5Nd4

Alexandria ALEX

Alex-ID: agm005697644 · Space group: P-1 (#2)

Basic Information

Formula
Ac3Pm5Nd4
Alex-ID
agm005697644
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
446.85
ų
Cell a
7.5222
Å
Cell b
9.9464
Å
Cell c
13.5058
Å
α angle
137.43
°
β angle
56.04
°
γ angle
139.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Pm5Nd4
Ac
3.00 · 25.0%
Pm
5.00 · 41.7%
Nd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
0.0337
eV/atom
Corrected total energy
-54.7635
eV
Raw total energy
-54.7635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
19.9062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

Pm2Nd Ac Nd

Computed at

2023-06-29 13:06:21.948590

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: agm005697644).

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 agm005697644
data_agm005697644
_cell_length_a     7.52217
_cell_length_b     9.94641
_cell_length_c     13.50581
_cell_angle_alpha  137.43014
_cell_angle_beta   56.04343
_cell_angle_gamma  139.17926
_cell_volume       446.85266
_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 0.75316 0.49977 0.49977 1.00000
  Ac2 Ac 0.00000 0.00000 0.50000 1.00000
  Ac3 Ac 0.24684 0.50023 0.50023 1.00000
  Pm1 Pm 0.33336 0.67399 0.84033 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Pm3 Pm 0.58193 0.17171 0.83805 1.00000
  Pm4 Pm 0.41807 0.82829 0.16195 1.00000
  Pm5 Pm 0.66664 0.32601 0.15967 1.00000
  Nd1 Nd 0.08596 0.17261 0.83843 1.00000
  Nd2 Nd 0.82909 0.66845 0.83912 1.00000
  Nd3 Nd 0.17091 0.33155 0.16088 1.00000
  Nd4 Nd 0.91404 0.82739 0.16157 1.00000
Get direct link