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Ac2Pm2Pr5

Alexandria ALEX

Alex-ID: agm005565663 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac2Pm2Pr5
Alex-ID
agm005565663
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
343.20
ų
Cell a
3.6973
Å
Cell b
10.2957
Å
Cell c
9.4595
Å
α angle
76.64
°
β angle
101.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pm2Pr5
Ac
2.00 · 22.2%
Pm
2.00 · 22.2%
Pr
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1420
eV/atom
Formation energy
0.0970
eV/atom
Corrected total energy
-40.7647
eV
Raw total energy
-40.7647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6669
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_494_spg12

Decomposition

Pm2Pr Ac12Pm5Pr Pr

Computed at

2023-06-03 06:15:13.213246

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: agm005565663).

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 agm005565663
data_agm005565663
_cell_length_a     3.69728
_cell_length_b     10.29567
_cell_length_c     9.45949
_cell_angle_alpha  76.63903
_cell_angle_beta   101.26951
_cell_angle_gamma  90.00006
_cell_volume       343.19882
_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 0.48572 0.68313 0.97145 1.00000
  Ac2 Ac 0.51428 0.31687 0.02855 1.00000
  Pm1 Pm 0.82836 0.90451 0.65671 1.00000
  Pm2 Pm 0.17164 0.09549 0.34329 1.00000
  Pr1 Pr 0.66229 0.79393 0.32460 1.00000
  Pr2 Pr 0.33771 0.20607 0.67540 1.00000
  Pr3 Pr 0.83727 0.52567 0.67457 1.00000
  Pr4 Pr 0.16273 0.47433 0.32543 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
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