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AcPm2Pr5Y

Alexandria ALEX

Alex-ID: agm005154028 · Space group: I4/mcm (#140)

Basic Information

Formula
AcPm2Pr5Y
Alex-ID
agm005154028
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
663.71
ų
Cell a
9.1627
Å
Cell b
9.1627
Å
Cell c
10.2213
Å
α angle
116.63
°
β angle
116.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPm2Pr5Y
Ac
2.00 · 11.1%
Pm
4.00 · 22.2%
Pr
10.00 · 55.6%
Y
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2820
eV/atom
Formation energy
0.2572
eV/atom
Corrected total energy
-83.3556
eV
Raw total energy
-83.3556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.5072
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

PmPr3Y4 Pm2Pr Ac12Pm5Pr Pr

Computed at

2023-01-19 21:16:13.230294

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: agm005154028).

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 agm005154028
data_agm005154028
_cell_length_a     9.16271
_cell_length_b     9.16271
_cell_length_c     10.22132
_cell_angle_alpha  116.62927
_cell_angle_beta   116.62927
_cell_angle_gamma  90.00000
_cell_volume       663.71314
_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 0.25000 0.25000 0.50000 1.00000
  Ac2 Ac 0.75000 0.75000 0.50000 1.00000
  Pm1 Pm 0.11477 0.38523 0.00000 1.00000
  Pm2 Pm 0.61477 0.11477 1.00000 1.00000
  Pm3 Pm 0.38523 0.88523 0.00000 1.00000
  Pm4 Pm 0.88523 0.61477 0.00000 1.00000
  Pr1 Pr 0.92754 0.42754 0.26545 1.00000
  Pr2 Pr 0.66209 0.16209 0.73455 1.00000
  Pr3 Pr 0.07246 0.57246 0.73455 1.00000
  Pr4 Pr 0.16209 0.07246 0.73455 1.00000
  Pr5 Pr 0.57246 0.66209 0.73455 1.00000
  Pr6 Pr 0.83791 0.92754 0.26545 1.00000
  Pr7 Pr 0.42754 0.33791 0.26545 1.00000
  Pr8 Pr 0.33791 0.83791 0.26545 1.00000
  Pr9 Pr 0.50000 0.50000 0.00000 1.00000
  Pr10 Pr 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.25000 0.75000 0.50000 1.00000
  Y2 Y 0.75000 0.25000 0.50000 1.00000
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