Li6Ca3Ag5

Alexandria ALEX

Alex-ID: agm005707543 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula

Li6Ca3Ag5

Alex-ID

agm005707543

Elements

Sites

Space group

Pmmn (#59)

Crystal system

orthorhombic

Volume

603.01

Å³

Cell a

4.3414

Cell b

10.4447

Cell c

13.2985

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li6Ca3Ag5

12.00 · 42.9%

6.00 · 21.4%

10.00 · 35.7%

Energy & Stability

Energy above hull

0.0289

eV/atom

Formation energy

-0.2009

eV/atom

Corrected total energy

-69.1164

Raw total energy

-69.1164

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

11.9990

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B5C6_16_spg59

Decomposition

LiCaAg Li8Ag5 CaAg

Computed at

2023-06-30 10:31:32.593257

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: agm005707543).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005707543
data_agm005707543
_cell_length_a     4.34136
_cell_length_b     10.44470
_cell_length_c     13.29848
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       603.00931
_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 0.00000 0.98593 0.84538 1.00000
  Li2 Li 0.50000 0.01407 0.65462 1.00000
  Li3 Li 0.50000 0.41512 0.81754 1.00000
  Li4 Li 0.50000 0.57154 0.00000 1.00000
  Li5 Li 0.00000 0.42846 0.50000 1.00000
  Li6 Li 0.00000 0.58488 0.68246 1.00000
  Li7 Li 0.00000 0.58488 0.31754 1.00000
  Li8 Li 0.50000 0.96969 0.00000 1.00000
  Li9 Li 0.00000 0.98593 0.15462 1.00000
  Li10 Li 0.50000 0.41512 0.18246 1.00000
  Li11 Li 0.00000 0.03031 0.50000 1.00000
  Li12 Li 0.50000 0.01407 0.34538 1.00000
  Ca1 Ca 0.00000 0.24664 0.69138 1.00000
  Ca2 Ca 0.50000 0.75336 0.19138 1.00000
  Ca3 Ca 0.50000 0.75336 0.80862 1.00000
  Ca4 Ca 0.00000 0.26697 0.00000 1.00000
  Ca5 Ca 0.50000 0.73303 0.50000 1.00000
  Ca6 Ca 0.00000 0.24664 0.30862 1.00000
  Ag1 Ag 0.00000 0.54386 0.88595 1.00000
  Ag2 Ag 0.00000 0.85453 0.65565 1.00000
  Ag3 Ag 0.00000 0.78710 0.00000 1.00000
  Ag4 Ag 0.50000 0.45614 0.61405 1.00000
  Ag5 Ag 0.50000 0.21290 0.50000 1.00000
  Ag6 Ag 0.00000 0.54386 0.11405 1.00000
  Ag7 Ag 0.50000 0.45614 0.38595 1.00000
  Ag8 Ag 0.00000 0.85453 0.34435 1.00000
  Ag9 Ag 0.50000 0.14547 0.84435 1.00000
  Ag10 Ag 0.50000 0.14547 0.15565 1.00000

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