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AcPmNdDy

Alexandria ALEX

Alex-ID: agm005180002 · Space group: I-4m2 (#119)

Basic Information

Formula
AcPmNdDy
Alex-ID
agm005180002
Elements
4
Sites
4
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
145.70
ų
Cell a
5.2514
Å
Cell b
5.2655
Å
Cell c
6.4491
Å
α angle
114.09
°
β angle
114.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPmNdDy
Ac
1.00 · 25.0%
Pm
1.00 · 25.0%
Nd
1.00 · 25.0%
Dy
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
0.0483
eV/atom
Corrected total energy
-18.0421
eV
Raw total energy
-18.0421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
6.9114
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_59_spg119

Decomposition

Pm2Nd Pm3NdDy4 Ac Nd

Computed at

2022-07-10 14:55:14.968559

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: agm005180002).

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 agm005180002
data_agm005180002
_cell_length_a     5.25135
_cell_length_b     5.26549
_cell_length_c     6.44906
_cell_angle_alpha  114.09415
_cell_angle_beta   114.02535
_cell_angle_gamma  90.00000
_cell_volume       145.69945
_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 0.44552 0.44552 0.89105 1.00000
  Pm1 Pm 0.69534 0.19534 0.39068 1.00000
  Nd1 Nd 0.19588 0.69588 0.39175 1.00000
  Dy1 Dy 0.94546 0.94546 0.89092 1.00000
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