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Ac2Pm4Pr5

Alexandria ALEX

Alex-ID: agm005650110 · Space group: P-1 (#2)

Basic Information

Formula
Ac2Pm4Pr5
Alex-ID
agm005650110
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
407.62
ų
Cell a
6.4700
Å
Cell b
8.3596
Å
Cell c
13.4608
Å
α angle
123.80
°
β angle
135.91
°
γ angle
75.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pm4Pr5
Ac
2.00 · 18.2%
Pm
4.00 · 36.4%
Pr
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0640
eV/atom
Formation energy
0.0263
eV/atom
Corrected total energy
-50.8493
eV
Raw total energy
-50.8493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.5598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_657_spg2

Decomposition

Pm2Pr Ac12Pm5Pr Pr

Computed at

2023-06-22 12:30:21.830609

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: agm005650110).

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 agm005650110
data_agm005650110
_cell_length_a     6.47000
_cell_length_b     8.35960
_cell_length_c     13.46077
_cell_angle_alpha  123.79616
_cell_angle_beta   135.90524
_cell_angle_gamma  75.23693
_cell_volume       407.61670
_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 0.86851 0.18493 0.23128 1.00000
  Ac2 Ac 0.13149 0.81507 0.76872 1.00000
  Pm1 Pm 0.04234 0.26745 0.59125 1.00000
  Pm2 Pm 0.95766 0.73255 0.40875 1.00000
  Pm3 Pm 0.31818 0.90618 0.13736 1.00000
  Pm4 Pm 0.68182 0.09382 0.86264 1.00000
  Pr1 Pr 0.40494 0.45501 0.31527 1.00000
  Pr2 Pr 0.59506 0.54499 0.68473 1.00000
  Pr3 Pr 0.50000 0.00000 0.50000 1.00000
  Pr4 Pr 0.77187 0.63217 0.04543 1.00000
  Pr5 Pr 0.22813 0.36783 0.95457 1.00000
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