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AcPm5Pr4

Alexandria ALEX

Alex-ID: agm003652002 · Space group: P4/mmm (#123)

Basic Information

Formula
AcPm5Pr4
Alex-ID
agm003652002
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
362.39
ų
Cell a
3.7341
Å
Cell b
3.7341
Å
Cell c
25.9907
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPm5Pr4
Ac
1.00 · 10.0%
Pm
5.00 · 50.0%
Pr
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
0.0253
eV/atom
Corrected total energy
-46.7438
eV
Raw total energy
-46.7438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
16.3182
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C5_148_spg123

Decomposition

Pm2Pr Ac12Pm5Pr Pr

Computed at

2022-04-07 20:19:43.195444

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: agm003652002).

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 agm003652002
data_agm003652002
_cell_length_a     3.73407
_cell_length_b     3.73407
_cell_length_c     25.99065
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       362.39496
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.50000 0.50000 0.10553 1.00000
  Pm2 Pm 0.50000 0.50000 0.30272 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Pm4 Pm 0.50000 0.50000 0.69728 1.00000
  Pm5 Pm 0.50000 0.50000 0.89447 1.00000
  Pr1 Pr 0.00000 0.00000 0.20380 1.00000
  Pr2 Pr 0.00000 0.00000 0.40127 1.00000
  Pr3 Pr 0.00000 0.00000 0.59873 1.00000
  Pr4 Pr 0.00000 0.00000 0.79620 1.00000
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