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Ac8(PmPr)3

Alexandria ALEX

Alex-ID: agm005693600 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac8(PmPr)3
Alex-ID
agm005693600
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
588.27
ų
Cell a
6.4438
Å
Cell b
9.7546
Å
Cell c
9.7546
Å
α angle
89.58
°
β angle
78.46
°
γ angle
78.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8(PmPr)3
Ac
8.00 · 57.1%
Pm
3.00 · 21.4%
Pr
3.00 · 21.4%

Energy & Stability

Energy above hull
0.3024
eV/atom
Formation energy
0.1996
eV/atom
Corrected total energy
-58.6774
eV
Raw total energy
-58.6774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
22.2242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_44_spg12

Decomposition

Ac Ac12Pm5Pr Pr

Computed at

2023-06-29 11:20:32.556553

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: agm005693600).

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 agm005693600
data_agm005693600
_cell_length_a     6.44380
_cell_length_b     9.75462
_cell_length_c     9.75461
_cell_angle_alpha  89.58251
_cell_angle_beta   78.46106
_cell_angle_gamma  78.46110
_cell_volume       588.26730
_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 0.54556 0.11195 0.62950 1.00000
  Ac2 Ac 0.45444 0.88805 0.37050 1.00000
  Ac3 Ac 0.54556 0.62950 0.11195 1.00000
  Ac4 Ac 0.45444 0.37050 0.88805 1.00000
  Ac5 Ac 0.94587 0.78237 0.52048 1.00000
  Ac6 Ac 0.05413 0.21763 0.47952 1.00000
  Ac7 Ac 0.94587 0.52048 0.78237 1.00000
  Ac8 Ac 0.05413 0.47952 0.21763 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.86690 0.13310 1.00000
  Pm3 Pm 1.00000 0.13310 0.86690 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.64499 0.23050 0.23050 1.00000
  Pr3 Pr 0.35501 0.76950 0.76950 1.00000
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