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Ac4Pm2Dy3

Alexandria ALEX

Alex-ID: agm005641771 · Space group: C2/m (#12)

Basic Information

Formula
Ac4Pm2Dy3
Alex-ID
agm005641771
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.53
ų
Cell a
5.3918
Å
Cell b
6.4457
Å
Cell c
11.2712
Å
α angle
74.66
°
β angle
90.00
°
γ angle
65.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Pm2Dy3
Ac
4.00 · 44.4%
Pm
2.00 · 22.2%
Dy
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0574
eV/atom
Formation energy
0.0542
eV/atom
Corrected total energy
-39.2582
eV
Raw total energy
-39.2582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3516
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1067_spg12

Decomposition

Pm3Dy5 Ac Pm

Computed at

2023-06-27 21:57:44.384391

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: agm005641771).

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 agm005641771
data_agm005641771
_cell_length_a     5.39176
_cell_length_b     6.44573
_cell_length_c     11.27122
_cell_angle_alpha  74.65602
_cell_angle_beta   90.00466
_cell_angle_gamma  65.32826
_cell_volume       340.52971
_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 0.66622 0.66768 0.88833 1.00000
  Ac2 Ac 0.00563 0.98872 0.33404 1.00000
  Ac3 Ac 0.99437 0.01128 0.66596 1.00000
  Ac4 Ac 0.33378 0.33232 0.11167 1.00000
  Pm1 Pm 0.32829 0.34320 0.77193 1.00000
  Pm2 Pm 0.67171 0.65680 0.22807 1.00000
  Dy1 Dy 0.33523 0.32950 0.44958 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.66477 0.67050 0.55042 1.00000
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