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Ac8Pm2Nd3

Alexandria ALEX

Alex-ID: agm005609393 · Space group: C2/m (#12)

Basic Information

Formula
Ac8Pm2Nd3
Alex-ID
agm005609393
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
540.16
ų
Cell a
6.5627
Å
Cell b
9.4620
Å
Cell c
9.4620
Å
α angle
83.88
°
β angle
73.54
°
γ angle
73.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Pm2Nd3
Ac
8.00 · 61.5%
Pm
2.00 · 15.4%
Nd
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1738
eV/atom
Formation energy
0.1730
eV/atom
Corrected total energy
-54.4370
eV
Raw total energy
-54.4370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.6255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_185_spg12

Decomposition

Pm2Nd Ac Nd

Computed at

2023-06-16 02:32:32.976358

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: agm005609393).

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 agm005609393
data_agm005609393
_cell_length_a     6.56268
_cell_length_b     9.46199
_cell_length_c     9.46199
_cell_angle_alpha  83.88397
_cell_angle_beta   73.53929
_cell_angle_gamma  73.53928
_cell_volume       540.15608
_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 0.20363 0.56441 0.56441 1.00000
  Ac2 Ac 0.79637 0.43559 0.43559 1.00000
  Ac3 Ac 0.92169 0.14538 0.14538 1.00000
  Ac4 Ac 0.07831 0.85462 0.85462 1.00000
  Ac5 Ac 0.65640 0.59414 0.08041 1.00000
  Ac6 Ac 0.65640 0.08041 0.59414 1.00000
  Ac7 Ac 0.34360 0.91959 0.40586 1.00000
  Ac8 Ac 0.34360 0.40586 0.91959 1.00000
  Pm1 Pm 0.35877 0.29672 0.29672 1.00000
  Pm2 Pm 0.64123 0.70328 0.70328 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.25583 0.74417 1.00000
  Nd3 Nd 1.00000 0.74417 0.25583 1.00000
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