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Ac10(InPb)3

Alexandria ALEX

Alex-ID: agm005671245 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Ac10(InPb)3
Alex-ID
agm005671245
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
632.94
ų
Cell a
7.4796
Å
Cell b
9.8850
Å
Cell c
9.8850
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac10(InPb)3
Ac
10.00 · 62.5%
In
3.00 · 18.8%
Pb
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-0.3912
eV/atom
Corrected total energy
-66.7782
eV
Raw total energy
-66.7782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.3454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C10_0_spg189

Decomposition

Ac5Pb3 Ac5In3

Computed at

2023-06-19 14:57:02.644493

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: agm005671245).

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 agm005671245
data_agm005671245
_cell_length_a     7.47955
_cell_length_b     9.88502
_cell_length_c     9.88502
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       632.93790
_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 0.24780 0.66667 0.33333 1.00000
  Ac2 Ac 0.24780 0.33333 0.66667 1.00000
  Ac3 Ac 0.75220 0.33333 0.66667 1.00000
  Ac4 Ac 0.75220 0.66667 0.33333 1.00000
  Ac5 Ac 0.50000 1.00000 0.75582 1.00000
  Ac6 Ac 0.50000 0.75582 0.00000 1.00000
  Ac7 Ac 0.50000 0.24418 0.24418 1.00000
  Ac8 Ac 0.00000 0.00000 0.24068 1.00000
  Ac9 Ac 0.00000 0.24068 1.00000 1.00000
  Ac10 Ac 0.00000 0.75932 0.75932 1.00000
  In1 In 0.00000 1.00000 0.59887 1.00000
  In2 In 0.00000 0.59887 0.00000 1.00000
  In3 In 0.00000 0.40113 0.40113 1.00000
  Pb1 Pb 0.50000 0.00000 0.39605 1.00000
  Pb2 Pb 0.50000 0.39605 1.00000 1.00000
  Pb3 Pb 0.50000 0.60395 0.60395 1.00000
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