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Ac3Pm3Nd5

Alexandria ALEX

Alex-ID: agm005685967 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Ac3Pm3Nd5
Alex-ID
agm005685967
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
508.32
ų
Cell a
6.1192
Å
Cell b
9.7938
Å
Cell c
9.7939
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Pm3Nd5
Ac
3.00 · 27.3%
Pm
3.00 · 27.3%
Nd
5.00 · 45.5%

Energy & Stability

Energy above hull
0.6548
eV/atom
Formation energy
0.6534
eV/atom
Corrected total energy
-43.2511
eV
Raw total energy
-43.2511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.1066
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

A3B3C5_100_spg189

Decomposition

Pm2Nd Ac Nd

Computed at

2023-06-23 00:59:29.651710

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: agm005685967).

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 agm005685967
data_agm005685967
_cell_length_a     6.11923
_cell_length_b     9.79385
_cell_length_c     9.79386
_cell_angle_alpha  120.00002
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00001
_cell_volume       508.31678
_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 0.57251 0.00000 1.00000
  Ac2 Ac 1.00000 0.00000 0.57251 1.00000
  Ac3 Ac 0.00000 0.42749 0.42749 1.00000
  Pm1 Pm 0.50000 0.73346 0.00000 1.00000
  Pm2 Pm 0.50000 0.26654 0.26654 1.00000
  Pm3 Pm 0.50000 1.00000 0.73346 1.00000
  Nd1 Nd 0.50000 0.66667 0.33333 1.00000
  Nd2 Nd 0.50000 0.33333 0.66667 1.00000
  Nd3 Nd 0.50000 0.36670 0.00000 1.00000
  Nd4 Nd 0.50000 0.63330 0.63330 1.00000
  Nd5 Nd 0.50000 1.00000 0.36670 1.00000
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