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Ac2Pm12Pr5

Alexandria ALEX

Alex-ID: agm003372633 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Pm12Pr5
Alex-ID
agm003372633
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
686.60
ų
Cell a
11.9682
Å
Cell b
11.0322
Å
Cell c
6.3657
Å
α angle
101.31
°
β angle
90.00
°
γ angle
122.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pm12Pr5
Ac
2.00 · 10.5%
Pm
12.00 · 63.2%
Pr
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1255
eV/atom
Formation energy
0.1021
eV/atom
Corrected total energy
-87.2041
eV
Raw total energy
-87.2041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.3615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_46_spg12

Decomposition

Pm2Pr Ac12Pm5Pr Pm

Computed at

2022-03-12 00:58:19.551824

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: agm003372633).

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 agm003372633
data_agm003372633
_cell_length_a     11.96822
_cell_length_b     11.03222
_cell_length_c     6.36570
_cell_angle_alpha  101.31012
_cell_angle_beta   90.00000
_cell_angle_gamma  122.84860
_cell_volume       686.60169
_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 0.77701 1.00000 0.00000 1.00000
  Ac2 Ac 0.22299 0.00000 1.00000 1.00000
  Pm1 Pm 0.12944 0.25888 0.98611 1.00000
  Pm2 Pm 0.05002 0.59365 0.79565 1.00000
  Pm3 Pm 0.54363 0.59365 0.79565 1.00000
  Pm4 Pm 0.14818 0.79288 0.39372 1.00000
  Pm5 Pm 0.64470 0.79288 0.39372 1.00000
  Pm6 Pm 0.44288 0.88575 0.71603 1.00000
  Pm7 Pm 0.55712 0.11425 0.28397 1.00000
  Pm8 Pm 0.85182 0.20712 0.60628 1.00000
  Pm9 Pm 0.35530 0.20712 0.60628 1.00000
  Pm10 Pm 0.94998 0.40635 0.20435 1.00000
  Pm11 Pm 0.45637 0.40635 0.20435 1.00000
  Pm12 Pm 0.87056 0.74112 0.01389 1.00000
  Pr1 Pr 0.21593 0.43186 0.54313 1.00000
  Pr2 Pr 0.32925 0.65850 0.14198 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.67075 0.34150 0.85802 1.00000
  Pr5 Pr 0.78407 0.56814 0.45687 1.00000
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