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AcPm5Nd

Alexandria ALEX

Alex-ID: agm005757669 · Space group: C2/c (#15)

Basic Information

Formula
AcPm5Nd
Alex-ID
agm005757669
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
510.06
ų
Cell a
6.7868
Å
Cell b
6.7868
Å
Cell c
12.2623
Å
α angle
105.97
°
β angle
105.97
°
γ angle
96.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPm5Nd
Ac
2.00 · 14.3%
Pm
10.00 · 71.4%
Nd
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0884
eV/atom
Formation energy
0.0869
eV/atom
Corrected total energy
-64.0507
eV
Raw total energy
-64.0507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
21.4744
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_332_spg15

Decomposition

Pm2Nd Ac Pm

Computed at

2023-07-14 14:21:07.991053

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: agm005757669).

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 agm005757669
data_agm005757669
_cell_length_a     6.78685
_cell_length_b     6.78685
_cell_length_c     12.26228
_cell_angle_alpha  105.97058
_cell_angle_beta   105.97058
_cell_angle_gamma  96.96905
_cell_volume       510.05731
_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 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.38441 0.03106 0.83306 1.00000
  Pm2 Pm 0.46700 0.76103 0.53495 1.00000
  Pm3 Pm 0.03106 0.38441 0.33306 1.00000
  Pm4 Pm 0.82961 0.17039 0.75000 1.00000
  Pm5 Pm 0.23897 0.53300 0.96505 1.00000
  Pm6 Pm 0.76103 0.46700 0.03495 1.00000
  Pm7 Pm 0.17039 0.82961 0.25000 1.00000
  Pm8 Pm 0.96894 0.61559 0.66694 1.00000
  Pm9 Pm 0.53300 0.23897 0.46505 1.00000
  Pm10 Pm 0.61559 0.96894 0.16694 1.00000
  Nd1 Nd 0.48904 0.51096 0.75000 1.00000
  Nd2 Nd 0.51096 0.48904 0.25000 1.00000
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