Navigation

HEAS Data Platform · Materials Science Database

CaMg2Pt3

Alexandria ALEX

Alex-ID: agm012546512 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CaMg2Pt3
Alex-ID
agm012546512
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
222.17
ų
Cell a
4.5172
Å
Cell b
4.5172
Å
Cell c
12.5724
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMg2Pt3
Ca
2.00 · 16.7%
Mg
4.00 · 33.3%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0994
eV/atom
Formation energy
-0.7805
eV/atom
Corrected total energy
-56.2769
eV
Raw total energy
-56.2769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5908_spg36

Decomposition

Ca2MgPt3 MgPt

Computed at

2025-04-14 02:47:07

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: agm012546512).

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 agm012546512
data_agm012546512
_cell_length_a     4.51716
_cell_length_b     4.51716
_cell_length_c     12.57238
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       222.16726
_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 0.00000 0.00000 0.25000 1.00000
  Ca2 Ca 0.00000 0.00000 0.75000 1.00000
  Mg1 Mg 0.66667 0.33333 0.42360 1.00000
  Mg2 Mg 0.33333 0.66667 0.57640 1.00000
  Mg3 Mg 0.33333 0.66667 0.92360 1.00000
  Mg4 Mg 0.66667 0.33333 0.07640 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.66667 0.33333 0.63859 1.00000
  Pt4 Pt 0.33333 0.66667 0.13859 1.00000
  Pt5 Pt 0.66667 0.33333 0.86141 1.00000
  Pt6 Pt 0.33333 0.66667 0.36141 1.00000
Get direct link