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Ac2Pm5Nd

Alexandria ALEX

Alex-ID: agm005872003 · Space group: Immm (#71)

Basic Information

Formula
Ac2Pm5Nd
Alex-ID
agm005872003
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
297.25
ų
Cell a
3.6823
Å
Cell b
11.6390
Å
Cell c
9.2391
Å
α angle
129.04
°
β angle
101.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pm5Nd
Ac
2.00 · 25.0%
Pm
5.00 · 62.5%
Nd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0869
eV/atom
Formation energy
0.0856
eV/atom
Corrected total energy
-36.0575
eV
Raw total energy
-36.0575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
11.6099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_188_spg71

Decomposition

Pm2Nd Ac Pm

Computed at

2023-09-01 23:41:57

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: agm005872003).

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 agm005872003
data_agm005872003
_cell_length_a     3.68226
_cell_length_b     11.63902
_cell_length_c     9.23911
_cell_angle_alpha  129.04111
_cell_angle_beta   101.49459
_cell_angle_gamma  90.00000
_cell_volume       297.25207
_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 0.25730 0.75730 0.51460 1.00000
  Ac2 Ac 0.74270 0.24270 0.48540 1.00000
  Pm1 Pm 0.00000 0.50000 0.00000 1.00000
  Pm2 Pm 0.62591 0.39199 0.25182 1.00000
  Pm3 Pm 0.37409 0.60801 0.74818 1.00000
  Pm4 Pm 0.62591 0.85983 0.25182 1.00000
  Pm5 Pm 0.37409 0.14017 0.74818 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
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