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AcLaPm5Y2

Alexandria ALEX

Alex-ID: agm005153159 · Space group: Cmc2_1 (#36)

Basic Information

Formula
AcLaPm5Y2
Alex-ID
agm005153159
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
656.21
ų
Cell a
5.6756
Å
Cell b
12.4369
Å
Cell c
9.5483
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLaPm5Y2
Ac
2.00 · 11.1%
La
2.00 · 11.1%
Pm
10.00 · 55.6%
Y
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1421
eV/atom
Formation energy
0.1365
eV/atom
Corrected total energy
-88.9728
eV
Raw total energy
-88.9728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
21.7732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_269_spg36

Decomposition

Pm5Y LaPm Ac PmY2

Computed at

2023-01-19 16:32:07.466571

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: agm005153159).

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 agm005153159
data_agm005153159
_cell_length_a     5.67560
_cell_length_b     12.43692
_cell_length_c     9.54829
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.18967
_cell_volume       656.20535
_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 0.60281 0.20562 0.92718 1.00000
  Ac2 Ac 0.39719 0.79438 0.42718 1.00000
  La1 La 0.76392 0.52783 0.53809 1.00000
  La2 La 0.23608 0.47217 0.03809 1.00000
  Pm1 Pm 0.39806 0.79613 0.03100 1.00000
  Pm2 Pm 0.74125 0.48250 0.86060 1.00000
  Pm3 Pm 0.47575 0.95150 0.74955 1.00000
  Pm4 Pm 0.31071 0.62141 0.73101 1.00000
  Pm5 Pm 0.00593 0.01186 0.52663 1.00000
  Pm6 Pm 0.60194 0.20387 0.53100 1.00000
  Pm7 Pm 0.25875 0.51750 0.36060 1.00000
  Pm8 Pm 0.52425 0.04850 0.24955 1.00000
  Pm9 Pm 0.68929 0.37859 0.23101 1.00000
  Pm10 Pm 0.99407 0.98814 0.02663 1.00000
  Y1 Y 0.88806 0.77613 0.78748 1.00000
  Y2 Y 0.16882 0.33764 0.67243 1.00000
  Y3 Y 0.11194 0.22387 0.28748 1.00000
  Y4 Y 0.83118 0.66236 0.17243 1.00000
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