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Ac8Pm3Nd

Alexandria ALEX

Alex-ID: agm006009846 · Space group: Immm (#71)

Basic Information

Formula
Ac8Pm3Nd
Alex-ID
agm006009846
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
541.25
ų
Cell a
9.3522
Å
Cell b
9.3522
Å
Cell c
9.3522
Å
α angle
94.73
°
β angle
103.04
°
γ angle
133.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Pm3Nd
Ac
8.00 · 66.7%
Pm
3.00 · 25.0%
Nd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.3610
eV/atom
Formation energy
0.3601
eV/atom
Corrected total energy
-47.5701
eV
Raw total energy
-47.5701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
18.9447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_277_spg71

Decomposition

Pm2Nd Ac Pm

Computed at

2023-09-08 14:59:24.466996

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: agm006009846).

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 agm006009846
data_agm006009846
_cell_length_a     9.35216
_cell_length_b     9.35216
_cell_length_c     9.35216
_cell_angle_alpha  94.73126
_cell_angle_beta   103.04099
_cell_angle_gamma  133.77829
_cell_volume       541.24625
_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 0.50053 0.25075 0.24981 1.00000
  Ac2 Ac 0.49947 0.74928 0.75022 1.00000
  Ac3 Ac 0.99906 0.74925 0.24978 1.00000
  Ac4 Ac 0.00094 0.25072 0.75019 1.00000
  Ac5 Ac 0.16113 0.25034 0.41141 1.00000
  Ac6 Ac 0.83887 0.25028 0.08921 1.00000
  Ac7 Ac 0.16107 0.74966 0.91079 1.00000
  Ac8 Ac 0.83893 0.74972 0.58859 1.00000
  Pm1 Pm 0.50000 0.74716 0.24716 1.00000
  Pm2 Pm 0.50000 0.25284 0.75284 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
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