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Ac2Pm12Y5

Alexandria ALEX

Alex-ID: agm003369263 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Pm12Y5
Alex-ID
agm003369263
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
679.80
ų
Cell a
9.7966
Å
Cell b
11.9452
Å
Cell c
8.8946
Å
α angle
129.54
°
β angle
90.00
°
γ angle
114.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pm12Y5
Ac
2.00 · 10.5%
Pm
12.00 · 63.2%
Y
5.00 · 26.3%

Energy & Stability

Energy above hull
0.2301
eV/atom
Formation energy
0.2259
eV/atom
Corrected total energy
-93.2481
eV
Raw total energy
-93.2481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.3588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_91_spg12

Decomposition

Pm5Y PmY2 Ac

Computed at

2022-02-08 14:38:34.321964

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: agm003369263).

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 agm003369263
data_agm003369263
_cell_length_a     9.79660
_cell_length_b     11.94523
_cell_length_c     8.89464
_cell_angle_alpha  129.54126
_cell_angle_beta   90.00000
_cell_angle_gamma  114.20883
_cell_volume       679.79971
_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 0.68074 0.00000 0.00000 1.00000
  Ac2 Ac 0.31926 1.00000 1.00000 1.00000
  Pm1 Pm 0.07438 0.14875 0.24164 1.00000
  Pm2 Pm 0.06036 0.75106 0.05212 1.00000
  Pm3 Pm 0.69070 0.75106 0.05212 1.00000
  Pm4 Pm 0.07651 0.66839 0.38851 1.00000
  Pm5 Pm 0.59188 0.66839 0.38851 1.00000
  Pm6 Pm 0.47640 0.95281 0.62393 1.00000
  Pm7 Pm 0.52360 0.04719 0.37607 1.00000
  Pm8 Pm 0.92349 0.33161 0.61149 1.00000
  Pm9 Pm 0.40812 0.33161 0.61149 1.00000
  Pm10 Pm 0.93964 0.24894 0.94788 1.00000
  Pm11 Pm 0.30930 0.24894 0.94788 1.00000
  Pm12 Pm 0.92562 0.85125 0.75836 1.00000
  Y1 Y 0.29880 0.59760 0.62807 1.00000
  Y2 Y 0.29158 0.58315 0.01601 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.70842 0.41685 0.98399 1.00000
  Y5 Y 0.70120 0.40240 0.37193 1.00000
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