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Ca2Ac3Pb4

Alexandria ALEX

Alex-ID: agm005691291 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Ac3Pb4
Alex-ID
agm005691291
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.79
ų
Cell a
5.3430
Å
Cell b
7.1248
Å
Cell c
9.3510
Å
α angle
105.39
°
β angle
106.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ac3Pb4
Ca
2.00 · 22.2%
Ac
3.00 · 33.3%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1155
eV/atom
Formation energy
-0.4759
eV/atom
Corrected total energy
-35.4457
eV
Raw total energy
-35.4457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_146_spg12

Decomposition

Ca3(AcPb2)2 Ac5Pb4

Computed at

2023-06-26 19:17:35.959499

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: agm005691291).

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 agm005691291
data_agm005691291
_cell_length_a     5.34297
_cell_length_b     7.12478
_cell_length_c     9.35096
_cell_angle_alpha  105.38730
_cell_angle_beta   106.60012
_cell_angle_gamma  90.00002
_cell_volume       327.79435
_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 0.66245 0.06903 0.32489 1.00000
  Ca2 Ca 0.33755 0.93097 0.67511 1.00000
  Ac1 Ac 0.12400 0.58590 0.24799 1.00000
  Ac2 Ac 0.87600 0.41410 0.75201 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.49353 0.70898 0.98705 1.00000
  Pb2 Pb 0.23782 0.26489 0.47563 1.00000
  Pb3 Pb 0.50647 0.29102 0.01295 1.00000
  Pb4 Pb 0.76218 0.73511 0.52437 1.00000
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