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Ac3PmSm8

Alexandria ALEX

Alex-ID: agm006014744 · Space group: Imm2 (#44)

Basic Information

Formula
Ac3PmSm8
Alex-ID
agm006014744
Elements
3
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
441.23
ų
Cell a
11.3722
Å
Cell b
8.8689
Å
Cell c
8.8688
Å
α angle
84.88
°
β angle
129.87
°
γ angle
129.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3PmSm8
Ac
3.00 · 25.0%
Pm
1.00 · 8.3%
Sm
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0512
eV/atom
Formation energy
0.0507
eV/atom
Corrected total energy
-54.2560
eV
Raw total energy
-54.2560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
21.0093
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C8_275_spg71

Decomposition

PmSm2 Ac Sm

Computed at

2023-09-12 12:28:17

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: agm006014744).

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 agm006014744
data_agm006014744
_cell_length_a     11.37219
_cell_length_b     8.86891
_cell_length_c     8.86884
_cell_angle_alpha  84.88133
_cell_angle_beta   129.87481
_cell_angle_gamma  129.87587
_cell_volume       441.23138
_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 0.42546 0.67369 0.17721 1.00000
  Ac2 Ac 0.42547 0.17721 0.67369 1.00000
  Ac3 Ac 0.06581 0.56582 0.56582 1.00000
  Pm1 Pm 0.06842 0.06844 0.06844 1.00000
  Sm1 Sm 0.40906 0.08580 0.08580 1.00000
  Sm2 Sm 0.41649 0.58742 0.58741 1.00000
  Sm3 Sm 0.74686 0.66997 0.16422 1.00000
  Sm4 Sm 0.74685 0.16422 0.66997 1.00000
  Sm5 Sm 0.75833 0.58743 0.58744 1.00000
  Sm6 Sm 0.76256 0.08585 0.08584 1.00000
  Sm7 Sm 0.08734 0.66994 0.16422 1.00000
  Sm8 Sm 0.08733 0.16421 0.66994 1.00000
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