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Ce2Mg12Pt7

Alexandria ALEX

Alex-ID: agm026599352 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Ce2Mg12Pt7
Alex-ID
agm026599352
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
415.36
ų
Cell a
10.9390
Å
Cell b
10.9390
Å
Cell c
4.0081
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Mg12Pt7
Ce
2.00 · 9.5%
Mg
12.00 · 57.1%
Pt
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-0.7325
eV/atom
Corrected total energy
-89.0017
eV
Raw total energy
-89.0017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.2769
Total magnetisation
1.4700
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

CeMgPt Mg2Pt

Computed at

2024-12-31 10:54:50

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: agm026599352).

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 agm026599352
data_agm026599352
_cell_length_a     10.93901
_cell_length_b     10.93901
_cell_length_c     4.00806
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       415.35612
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.33333 0.66667 0.50000 1.00000
  Mg1 Mg 0.27245 0.90161 0.00000 1.00000
  Mg2 Mg 0.62916 0.72755 0.00000 1.00000
  Mg3 Mg 0.09839 0.37084 0.00000 1.00000
  Mg4 Mg 0.44885 0.24831 0.00000 1.00000
  Mg5 Mg 0.79946 0.55115 0.00000 1.00000
  Mg6 Mg 0.75169 0.20054 0.00000 1.00000
  Mg7 Mg 0.49780 0.05686 0.50000 1.00000
  Mg8 Mg 0.55906 0.50220 0.50000 1.00000
  Mg9 Mg 0.94314 0.44094 0.50000 1.00000
  Mg10 Mg 0.04607 0.75742 0.50000 1.00000
  Mg11 Mg 0.71135 0.95393 0.50000 1.00000
  Mg12 Mg 0.24258 0.28865 0.50000 1.00000
  Pt1 Pt 0.66667 0.33333 0.50000 1.00000
  Pt2 Pt 0.23772 0.04452 0.50000 1.00000
  Pt3 Pt 0.80680 0.76228 0.50000 1.00000
  Pt4 Pt 0.95548 0.19320 0.50000 1.00000
  Pt5 Pt 0.09766 0.61871 0.00000 1.00000
  Pt6 Pt 0.52106 0.90234 0.00000 1.00000
  Pt7 Pt 0.38129 0.47894 0.00000 1.00000
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