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CaMg3Pt2

Alexandria ALEX

Alex-ID: agm005604247 · Space group: C2/m (#12)

Basic Information

Formula
CaMg3Pt2
Alex-ID
agm005604247
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.72
ų
Cell a
4.2258
Å
Cell b
9.0580
Å
Cell c
10.5828
Å
α angle
105.51
°
β angle
90.00
°
γ angle
103.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMg3Pt2
Ca
3.00 · 16.7%
Mg
9.00 · 50.0%
Pt
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0721
eV/atom
Formation energy
-0.6936
eV/atom
Corrected total energy
-69.3703
eV
Raw total energy
-69.3703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0394
eV
DOS at Fermi level
5.9688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1821_spg12

Decomposition

Mg2Pt CaMgPt

Computed at

2023-08-22 14:18:09.009439

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: agm005604247).

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 agm005604247
data_agm005604247
_cell_length_a     4.22580
_cell_length_b     9.05802
_cell_length_c     10.58281
_cell_angle_alpha  105.50912
_cell_angle_beta   90.00000
_cell_angle_gamma  103.48923
_cell_volume       378.72246
_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 0.15627 0.31254 0.70445 1.00000
  Ca2 Ca 0.84373 0.68746 0.29555 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.04475 0.08949 0.33580 1.00000
  Mg2 Mg 0.95525 0.91051 0.66420 1.00000
  Mg3 Mg 0.21685 0.43371 0.39665 1.00000
  Mg4 Mg 0.78315 0.56629 0.60335 1.00000
  Mg5 Mg 0.62297 0.24594 0.20549 1.00000
  Mg6 Mg 0.37703 0.75406 0.79451 1.00000
  Mg7 Mg 0.50000 0.00000 0.50000 1.00000
  Mg8 Mg 0.32266 0.64533 0.03444 1.00000
  Mg9 Mg 0.67734 0.35467 0.96556 1.00000
  Pt1 Pt 0.19593 0.39187 0.13592 1.00000
  Pt2 Pt 0.80407 0.60813 0.86408 1.00000
  Pt3 Pt 0.46551 0.93103 0.21591 1.00000
  Pt4 Pt 0.53449 0.06897 0.78409 1.00000
  Pt5 Pt 0.36292 0.72584 0.53899 1.00000
  Pt6 Pt 0.63708 0.27416 0.46101 1.00000
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