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Li3Ac2Cd5

Alexandria ALEX

Alex-ID: agm005608690 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Li3Ac2Cd5
Alex-ID
agm005608690
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
508.30
ų
Cell a
6.1798
Å
Cell b
9.6627
Å
Cell c
9.6627
Å
α angle
74.03
°
β angle
71.35
°
γ angle
71.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ac2Cd5
Li
6.00 · 30.0%
Ac
4.00 · 20.0%
Cd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
-0.2242
eV/atom
Corrected total energy
-41.6360
eV
Raw total energy
-41.6360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
12.2791
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_1_spg72

Decomposition

Li2Cd AcCd AcCd2

Computed at

2023-06-24 20:07:18.493564

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: agm005608690).

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 agm005608690
data_agm005608690
_cell_length_a     6.17979
_cell_length_b     9.66265
_cell_length_c     9.66265
_cell_angle_alpha  74.03338
_cell_angle_beta   71.35059
_cell_angle_gamma  71.35059
_cell_volume       508.29793
_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
  Li1 Li 0.35220 0.55914 0.73646 1.00000
  Li2 Li 0.85220 0.73646 0.55914 1.00000
  Li3 Li 0.64780 0.44086 0.26354 1.00000
  Li4 Li 0.14780 0.26354 0.44086 1.00000
  Li5 Li 0.25000 0.00000 0.00000 1.00000
  Li6 Li 0.75000 0.00000 0.00000 1.00000
  Ac1 Ac 0.14659 0.56870 0.13813 1.00000
  Ac2 Ac 0.64659 0.13813 0.56870 1.00000
  Ac3 Ac 0.85341 0.43130 0.86187 1.00000
  Ac4 Ac 0.35341 0.86187 0.43130 1.00000
  Cd1 Cd 0.41710 0.26515 0.90064 1.00000
  Cd2 Cd 0.91710 0.90064 0.26515 1.00000
  Cd3 Cd 0.58290 0.73485 0.09936 1.00000
  Cd4 Cd 0.08290 0.09936 0.73485 1.00000
  Cd5 Cd 0.45164 0.79836 0.79836 1.00000
  Cd6 Cd 0.54836 0.20164 0.20164 1.00000
  Cd7 Cd 0.75000 0.50000 0.50000 1.00000
  Cd8 Cd 0.25000 0.50000 0.50000 1.00000
  Cd9 Cd 0.04836 0.20164 0.20164 1.00000
  Cd10 Cd 0.95164 0.79836 0.79836 1.00000
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