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Ac2Pm4Nd5

Alexandria ALEX

Alex-ID: agm005647760 · Space group: P-1 (#2)

Basic Information

Formula
Ac2Pm4Nd5
Alex-ID
agm005647760
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
403.27
ų
Cell a
6.4542
Å
Cell b
9.8352
Å
Cell c
13.4258
Å
α angle
141.67
°
β angle
118.81
°
γ angle
83.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pm4Nd5
Ac
2.00 · 18.2%
Pm
4.00 · 36.4%
Nd
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
0.0313
eV/atom
Corrected total energy
-50.7369
eV
Raw total energy
-50.7369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.8135
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_652_spg2

Decomposition

Pm2Nd Ac Nd

Computed at

2023-06-22 07:43:29.599651

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: agm005647760).

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 agm005647760
data_agm005647760
_cell_length_a     6.45416
_cell_length_b     9.83525
_cell_length_c     13.42579
_cell_angle_alpha  141.67174
_cell_angle_beta   118.81092
_cell_angle_gamma  83.63310
_cell_volume       403.27427
_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 0.87038 0.17909 0.22629 1.00000
  Ac2 Ac 0.12962 0.82091 0.77371 1.00000
  Pm1 Pm 0.04986 0.27045 0.59407 1.00000
  Pm2 Pm 0.95014 0.72955 0.40593 1.00000
  Pm3 Pm 0.32631 0.90646 0.14020 1.00000
  Pm4 Pm 0.67369 0.09354 0.85980 1.00000
  Nd1 Nd 0.40617 0.46156 0.31921 1.00000
  Nd2 Nd 0.59383 0.53844 0.68079 1.00000
  Nd3 Nd 0.50000 0.00000 0.50000 1.00000
  Nd4 Nd 0.77380 0.63254 0.04489 1.00000
  Nd5 Nd 0.22620 0.36746 0.95511 1.00000
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