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Ac2Pm5SmDy

Alexandria ALEX

Alex-ID: agm005166368 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ac2Pm5SmDy
Alex-ID
agm005166368
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
662.56
ų
Cell a
5.8420
Å
Cell b
10.7001
Å
Cell c
11.0178
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pm5SmDy
Ac
4.00 · 22.2%
Pm
10.00 · 55.6%
Sm
2.00 · 11.1%
Dy
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1396
eV/atom
Formation energy
0.1373
eV/atom
Corrected total energy
-80.1235
eV
Raw total energy
-80.1235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
25.0006
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Pm3Sm2Dy Pm3SmDy4 Ac Pm

Computed at

2023-01-17 19:26:31.484622

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: agm005166368).

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 agm005166368
data_agm005166368
_cell_length_a     5.84197
_cell_length_b     10.70013
_cell_length_c     11.01784
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.84203
_cell_volume       662.56452
_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 0.88104 0.76209 0.82243 1.00000
  Ac2 Ac 0.11112 0.22224 0.73343 1.00000
  Ac3 Ac 0.11896 0.23791 0.32243 1.00000
  Ac4 Ac 0.88888 0.77776 0.23343 1.00000
  Pm1 Pm 0.39519 0.79038 0.02452 1.00000
  Pm2 Pm 0.71595 0.43190 0.80511 1.00000
  Pm3 Pm 0.47968 0.95937 0.74238 1.00000
  Pm4 Pm 0.29578 0.59155 0.69912 1.00000
  Pm5 Pm 0.97989 0.95979 0.52576 1.00000
  Pm6 Pm 0.60481 0.20962 0.52452 1.00000
  Pm7 Pm 0.28405 0.56810 0.30511 1.00000
  Pm8 Pm 0.52032 0.04063 0.24238 1.00000
  Pm9 Pm 0.70422 0.40845 0.19912 1.00000
  Pm10 Pm 0.02011 0.04021 0.02576 1.00000
  Sm1 Sm 0.79273 0.58546 0.50667 1.00000
  Sm2 Sm 0.20727 0.41454 0.00667 1.00000
  Dy1 Dy 0.58972 0.17943 0.96456 1.00000
  Dy2 Dy 0.41028 0.82057 0.46456 1.00000
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