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AcPmSm2Dy5

Alexandria ALEX

Alex-ID: agm005166366 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
AcPmSm2Dy5
Alex-ID
agm005166366
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
612.49
ų
Cell a
8.8609
Å
Cell b
8.8609
Å
Cell c
10.0056
Å
α angle
116.28
°
β angle
116.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPmSm2Dy5
Ac
2.00 · 11.1%
Pm
2.00 · 11.1%
Sm
4.00 · 22.2%
Dy
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2591
eV/atom
Formation energy
0.2543
eV/atom
Corrected total energy
-78.0729
eV
Raw total energy
-78.0729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.0595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

PmSm3Dy4 Pm3SmDy4 Ac SmDy5

Computed at

2023-01-17 19:53:08.326663

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: agm005166366).

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 agm005166366
data_agm005166366
_cell_length_a     8.86089
_cell_length_b     8.86089
_cell_length_c     10.00561
_cell_angle_alpha  116.28241
_cell_angle_beta   116.28241
_cell_angle_gamma  90.00000
_cell_volume       612.49309
_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 0.25000 0.25000 0.50000 1.00000
  Ac2 Ac 0.75000 0.75000 0.50000 1.00000
  Pm1 Pm 0.25000 0.75000 0.50000 1.00000
  Pm2 Pm 0.75000 0.25000 0.50000 1.00000
  Sm1 Sm 0.11654 0.38346 0.00000 1.00000
  Sm2 Sm 0.61654 0.11654 0.00000 1.00000
  Sm3 Sm 0.38346 0.88346 0.00000 1.00000
  Sm4 Sm 0.88346 0.61654 0.00000 1.00000
  Dy1 Dy 0.92629 0.42629 0.26193 1.00000
  Dy2 Dy 0.66435 0.16435 0.73807 1.00000
  Dy3 Dy 0.07371 0.57371 0.73807 1.00000
  Dy4 Dy 0.16435 0.07371 0.73807 1.00000
  Dy5 Dy 0.57371 0.66435 0.73807 1.00000
  Dy6 Dy 0.83565 0.92629 0.26193 1.00000
  Dy7 Dy 0.42629 0.33565 0.26193 1.00000
  Dy8 Dy 0.33565 0.83565 0.26193 1.00000
  Dy9 Dy 0.50000 0.50000 0.00000 1.00000
  Dy10 Dy 0.00000 0.00000 0.00000 1.00000
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