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Ac3PrSm8

Alexandria ALEX

Alex-ID: agm006014601 · Space group: I222 (#23)

Basic Information

Formula
Ac3PrSm8
Alex-ID
agm006014601
Elements
3
Sites
12
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
455.46
ų
Cell a
9.2416
Å
Cell b
9.2416
Å
Cell c
9.2416
Å
α angle
77.70
°
β angle
118.29
°
γ angle
137.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3PrSm8
Ac
3.00 · 25.0%
Pr
1.00 · 8.3%
Sm
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2589
eV/atom
Formation energy
0.2572
eV/atom
Corrected total energy
-51.8106
eV
Raw total energy
-51.8106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0316
eV
DOS at Fermi level
16.3079
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_280_spg23

Decomposition

PrSm4 Ac Sm

Computed at

2023-09-09 11:18:24.748437

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: agm006014601).

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 agm006014601
data_agm006014601
_cell_length_a     9.24159
_cell_length_b     9.24158
_cell_length_c     9.24158
_cell_angle_alpha  77.70196
_cell_angle_beta   118.28666
_cell_angle_gamma  137.65612
_cell_volume       455.45896
_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 0.49999 0.86877 0.36876 1.00000
  Ac2 Ac 0.49999 0.13123 0.63122 1.00000
  Ac3 Ac 0.00001 0.50000 0.50001 1.00000
  Pr1 Pr 0.00002 0.00000 0.00002 1.00000
  Sm1 Sm 0.52751 0.26890 0.05091 1.00000
  Sm2 Sm 0.47254 0.52344 0.74141 1.00000
  Sm3 Sm 0.78202 0.73110 0.25860 1.00000
  Sm4 Sm 0.21797 0.47655 0.94909 1.00000
  Sm5 Sm 0.28750 0.34608 0.35582 1.00000
  Sm6 Sm 0.71247 0.06829 0.05856 1.00000
  Sm7 Sm 0.00974 0.65392 0.94141 1.00000
  Sm8 Sm 0.99027 0.93171 0.64418 1.00000
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