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HEAS Data Platform · Materials Science Database

AcPm5Sm2Dy

Alexandria ALEX

Alex-ID: agm005166367 · Space group: I4/mcm (#140)

Basic Information

Formula
AcPm5Sm2Dy
Alex-ID
agm005166367
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
638.17
ų
Cell a
9.0058
Å
Cell b
9.0058
Å
Cell c
10.1225
Å
α angle
116.41
°
β angle
116.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPm5Sm2Dy
Ac
2.00 · 11.1%
Pm
10.00 · 55.6%
Sm
4.00 · 22.2%
Dy
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2663
eV/atom
Formation energy
0.2629
eV/atom
Corrected total energy
-79.0916
eV
Raw total energy
-79.0916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.7472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Pm3Sm2Dy Ac Pm

Computed at

2023-01-17 19:10:35.313925

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: agm005166367).

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 agm005166367
data_agm005166367
_cell_length_a     9.00580
_cell_length_b     9.00580
_cell_length_c     10.12250
_cell_angle_alpha  116.41315
_cell_angle_beta   116.41315
_cell_angle_gamma  90.00000
_cell_volume       638.16742
_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 0.92868 0.42868 0.26459 1.00000
  Pm2 Pm 0.66409 0.16409 0.73541 1.00000
  Pm3 Pm 0.07132 0.57132 0.73541 1.00000
  Pm4 Pm 0.16409 0.07132 0.73541 1.00000
  Pm5 Pm 0.57132 0.66409 0.73541 1.00000
  Pm6 Pm 0.83591 0.92868 0.26459 1.00000
  Pm7 Pm 0.42868 0.33591 0.26459 1.00000
  Pm8 Pm 0.33591 0.83591 0.26459 1.00000
  Pm9 Pm 0.50000 0.50000 0.00000 1.00000
  Pm10 Pm 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.11601 0.38399 0.00000 1.00000
  Sm2 Sm 0.61601 0.11601 1.00000 1.00000
  Sm3 Sm 0.38399 0.88399 0.00000 1.00000
  Sm4 Sm 0.88399 0.61601 0.00000 1.00000
  Dy1 Dy 0.25000 0.75000 0.50000 1.00000
  Dy2 Dy 0.75000 0.25000 0.50000 1.00000
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