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AcPm3In

Alexandria ALEX

Alex-ID: agm003720249 · Space group: P6_3/mmc (#194)

Basic Information

Formula
AcPm3In
Alex-ID
agm003720249
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
369.93
ų
Cell a
6.3362
Å
Cell b
8.2098
Å
Cell c
8.2113
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPm3In
Ac
2.00 · 20.0%
Pm
6.00 · 60.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2429
eV/atom
Formation energy
0.0302
eV/atom
Corrected total energy
-41.9581
eV
Raw total energy
-41.9581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
14.6545
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_12_spg194

Decomposition

Pm3In Ac

Computed at

2022-05-04 08:36:42.347380

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: agm003720249).

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 agm003720249
data_agm003720249
_cell_length_a     6.33618
_cell_length_b     8.20981
_cell_length_c     8.21127
_cell_angle_alpha  119.99679
_cell_angle_beta   89.99578
_cell_angle_gamma  90.00247
_cell_volume       369.92641
_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 0.74996 0.66677 0.33344 1.00000
  Ac2 Ac 0.25004 0.33323 0.66660 1.00000
  Pm1 Pm 0.75001 0.61924 0.80964 1.00000
  Pm2 Pm 0.25001 0.80960 0.61925 1.00000
  Pm3 Pm 0.24999 0.38076 0.19036 1.00000
  Pm4 Pm 0.74999 0.19040 0.38075 1.00000
  Pm5 Pm 0.24995 0.80957 0.19034 1.00000
  Pm6 Pm 0.75005 0.19043 0.80966 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.00000 0.00000 1.00000
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