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Ac11Pm9Pr4

Alexandria ALEX

Alex-ID: agm005751609 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ac11Pm9Pr4
Alex-ID
agm005751609
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
952.20
ų
Cell a
3.8982
Å
Cell b
16.2865
Å
Cell c
16.2865
Å
α angle
112.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac11Pm9Pr4
Ac
11.00 · 45.8%
Pm
9.00 · 37.5%
Pr
4.00 · 16.7%

Energy & Stability

Energy above hull
0.1734
eV/atom
Formation energy
0.0809
eV/atom
Corrected total energy
-105.1423
eV
Raw total energy
-105.1423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
37.2789
Total magnetisation
0.1928
μB

Additional Information

Prototype ID

A4B9C11_1_spg65

Decomposition

Pm2Pr Ac12Pm5Pr Pr

Computed at

2023-07-11 06:04:36.769937

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: agm005751609).

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 agm005751609
data_agm005751609
_cell_length_a     3.89819
_cell_length_b     16.28648
_cell_length_c     16.28648
_cell_angle_alpha  112.94314
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       952.19730
_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 0.59685 0.95788 1.00000
  Ac2 Ac 0.00000 0.40315 0.04212 1.00000
  Ac3 Ac 0.00000 0.95788 0.59685 1.00000
  Ac4 Ac 0.00000 0.04212 0.40315 1.00000
  Ac5 Ac 0.00000 0.63193 0.36807 1.00000
  Ac6 Ac 0.00000 0.36807 0.63193 1.00000
  Ac7 Ac 0.00000 0.84046 0.15954 1.00000
  Ac8 Ac 0.00000 0.15954 0.84046 1.00000
  Ac9 Ac 0.00000 0.00000 0.00000 1.00000
  Ac10 Ac 0.00000 0.70885 0.70885 1.00000
  Ac11 Ac 0.00000 0.29115 0.29115 1.00000
  Pm1 Pm 0.50000 0.63198 0.16631 1.00000
  Pm2 Pm 0.50000 0.36802 0.83369 1.00000
  Pm3 Pm 0.50000 0.16631 0.63198 1.00000
  Pm4 Pm 0.50000 0.83369 0.36802 1.00000
  Pm5 Pm 0.50000 0.78773 0.93219 1.00000
  Pm6 Pm 0.50000 0.21227 0.06781 1.00000
  Pm7 Pm 0.50000 0.93219 0.78773 1.00000
  Pm8 Pm 0.50000 0.06781 0.21227 1.00000
  Pm9 Pm 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.50000 0.55555 0.75949 1.00000
  Pr2 Pr 0.50000 0.44445 0.24051 1.00000
  Pr3 Pr 0.50000 0.75949 0.55555 1.00000
  Pr4 Pr 0.50000 0.24051 0.44445 1.00000
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