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Ca2Mg3Pt2

Alexandria ALEX

Alex-ID: agm010122889 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Mg3Pt2
Alex-ID
agm010122889
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.46
ų
Cell a
6.6000
Å
Cell b
6.6000
Å
Cell c
7.3519
Å
α angle
62.38
°
β angle
117.62
°
γ angle
142.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Mg3Pt2
Ca
2.00 · 28.6%
Mg
3.00 · 42.9%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0730
eV/atom
Formation energy
-0.6538
eV/atom
Corrected total energy
-25.5406
eV
Raw total energy
-25.5406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0864
eV
DOS at Fermi level
3.7605
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_28_spg12

Decomposition

CaMg2Pt CaMgPt

Computed at

2025-06-24 18:26:20

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: agm010122889).

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 agm010122889
data_agm010122889
_cell_length_a     6.59998
_cell_length_b     6.59998
_cell_length_c     7.35188
_cell_angle_alpha  62.37919
_cell_angle_beta   117.62081
_cell_angle_gamma  142.90978
_cell_volume       168.46429
_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 0.62570 0.37430 0.75420 1.00000
  Ca2 Ca 0.37430 0.62570 0.24580 1.00000
  Mg1 Mg 0.32086 0.67914 0.66957 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.67914 0.32086 0.33043 1.00000
  Pt1 Pt 0.07410 0.92590 0.40959 1.00000
  Pt2 Pt 0.92590 0.07410 0.59041 1.00000
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