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Ac(Pm2Si)4

Alexandria ALEX

Alex-ID: agm003671237 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac(Pm2Si)4
Alex-ID
agm003671237
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
361.26
ų
Cell a
6.3281
Å
Cell b
8.1914
Å
Cell c
8.1914
Å
α angle
81.42
°
β angle
67.28
°
γ angle
67.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Pm2Si)4
Ac
1.00 · 7.7%
Pm
8.00 · 61.5%
Si
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2055
eV/atom
Formation energy
-0.2945
eV/atom
Corrected total energy
-67.6345
eV
Raw total energy
-67.6345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
13.8853
Total magnetisation
0.0070
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Pm3Si2 Ac Pm

Computed at

2022-04-21 08:16:33.177940

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: agm003671237).

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 agm003671237
data_agm003671237
_cell_length_a     6.32813
_cell_length_b     8.19143
_cell_length_c     8.19143
_cell_angle_alpha  81.41938
_cell_angle_beta   67.27768
_cell_angle_gamma  67.27768
_cell_volume       361.26163
_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 0.00000 0.00000 1.00000
  Pm1 Pm 1.00000 0.33196 0.66804 1.00000
  Pm2 Pm 0.00000 0.66804 0.33196 1.00000
  Pm3 Pm 0.33196 0.66804 0.66804 1.00000
  Pm4 Pm 0.66804 0.33196 0.33196 1.00000
  Pm5 Pm 0.50000 0.78207 0.21793 1.00000
  Pm6 Pm 0.50000 0.21793 0.78207 1.00000
  Pm7 Pm 0.28207 0.21793 0.21793 1.00000
  Pm8 Pm 0.71793 0.78207 0.78207 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Si2 Si 0.50000 0.00000 0.50000 1.00000
  Si3 Si 0.00000 0.50000 0.00000 1.00000
  Si4 Si 0.50000 0.50000 0.00000 1.00000
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