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Li2Ca3(MgP2)2

Alexandria ALEX

Alex-ID: agm025490282 · Space group: P-3m1 (#164)

Basic Information

Formula
Li2Ca3(MgP2)2
Alex-ID
agm025490282
Elements
4
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
225.10
ų
Cell a
4.2542
Å
Cell b
4.2542
Å
Cell c
14.3618
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ca3(MgP2)2
Li
2.00 · 18.2%
Ca
3.00 · 27.3%
Mg
2.00 · 18.2%
P
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
-0.9873
eV/atom
Corrected total energy
-45.5223
eV
Raw total energy
-45.5223
eV

Electronic Structure

Indirect band gap
1.2215
eV
Direct band gap
1.9910
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_36_spg164

Decomposition

LiCaP Ca(MgP)2

Computed at

2025-01-04 11:33:07

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: agm025490282).

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 agm025490282
data_agm025490282
_cell_length_a     4.25420
_cell_length_b     4.25420
_cell_length_c     14.36176
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       225.09886
_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 0.66667 0.33333 0.87275 1.00000
  Li2 Li 0.33333 0.66667 0.12725 1.00000
  Ca1 Ca 0.00000 0.00000 0.74069 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ca3 Ca 0.00000 0.00000 0.25931 1.00000
  Mg1 Mg 0.66667 0.33333 0.43446 1.00000
  Mg2 Mg 0.33333 0.66667 0.56554 1.00000
  P1 P 0.66667 0.33333 0.12865 1.00000
  P2 P 0.33333 0.66667 0.87135 1.00000
  P3 P 0.66667 0.33333 0.61999 1.00000
  P4 P 0.33333 0.66667 0.38001 1.00000
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