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Ca6Ac8Pm

Alexandria ALEX

Alex-ID: agm006031246 · Space group: P-3 (#147)

Basic Information

Formula
Ca6Ac8Pm
Alex-ID
agm006031246
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
660.67
ų
Cell a
6.5783
Å
Cell b
10.7689
Å
Cell c
10.7689
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Ac8Pm
Ca
6.00 · 40.0%
Ac
8.00 · 53.3%
Pm
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1776
eV/atom
Formation energy
0.1776
eV/atom
Corrected total energy
-46.9659
eV
Raw total energy
-46.9659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.1975
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_77_spg147

Decomposition

Ca Ac Pm

Computed at

2023-08-31 01:53:11.126603

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: agm006031246).

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 agm006031246
data_agm006031246
_cell_length_a     6.57825
_cell_length_b     10.76894
_cell_length_c     10.76894
_cell_angle_alpha  120.00002
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99999
_cell_volume       660.67319
_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
  Ca1 Ca 0.73920 0.62203 0.09522 1.00000
  Ca2 Ca 0.73920 0.90478 0.52681 1.00000
  Ca3 Ca 0.73920 0.47319 0.37797 1.00000
  Ca4 Ca 0.26080 0.37797 0.90478 1.00000
  Ca5 Ca 0.26080 0.09522 0.47319 1.00000
  Ca6 Ca 0.26080 0.52681 0.62203 1.00000
  Ac1 Ac 0.76724 0.05166 0.26863 1.00000
  Ac2 Ac 0.76724 0.73137 0.78304 1.00000
  Ac3 Ac 0.76724 0.21696 0.94834 1.00000
  Ac4 Ac 0.23276 0.94834 0.73137 1.00000
  Ac5 Ac 0.23276 0.26863 0.21696 1.00000
  Ac6 Ac 0.23276 0.78304 0.05166 1.00000
  Ac7 Ac 0.76760 0.33333 0.66667 1.00000
  Ac8 Ac 0.23240 0.66667 0.33333 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
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