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AcPm8Y5

Alexandria ALEX

Alex-ID: agm006100255 · Space group: I-4 (#82)

Basic Information

Formula
AcPm8Y5
Alex-ID
agm006100255
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
499.06
ų
Cell a
8.6671
Å
Cell b
8.6672
Å
Cell c
8.6671
Å
α angle
111.68
°
β angle
105.13
°
γ angle
111.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPm8Y5
Ac
1.00 · 7.1%
Pm
8.00 · 57.1%
Y
5.00 · 35.7%

Energy & Stability

Energy above hull
0.2513
eV/atom
Formation energy
0.2458
eV/atom
Corrected total energy
-70.9876
eV
Raw total energy
-70.9876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
22.2778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Pm5Y PmY2 Ac

Computed at

2023-08-11 08:41:49.125196

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: agm006100255).

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 agm006100255
data_agm006100255
_cell_length_a     8.66711
_cell_length_b     8.66718
_cell_length_c     8.66711
_cell_angle_alpha  111.68422
_cell_angle_beta   105.12986
_cell_angle_gamma  111.68450
_cell_volume       499.05785
_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 0.50000 0.75000 1.00000
  Pm1 Pm 0.15410 0.73869 0.08245 1.00000
  Pm2 Pm 0.91755 0.07164 0.65624 1.00000
  Pm3 Pm 0.72018 0.25534 0.32332 1.00000
  Pm4 Pm 0.67668 0.39686 0.93203 1.00000
  Pm5 Pm 0.53516 0.60314 0.27982 1.00000
  Pm6 Pm 0.58459 0.92836 0.84590 1.00000
  Pm7 Pm 0.34376 0.26131 0.41541 1.00000
  Pm8 Pm 0.06797 0.74466 0.46484 1.00000
  Y1 Y 0.04764 0.32395 0.13336 1.00000
  Y2 Y 0.86664 0.91427 0.19059 1.00000
  Y3 Y 0.80941 0.67605 0.72369 1.00000
  Y4 Y 0.50000 0.00000 0.50000 1.00000
  Y5 Y 0.27631 0.08573 0.95236 1.00000
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