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CeMg3Pt2

Alexandria ALEX

Alex-ID: agm005604301 · Space group: Pmc2_1 (#26)

Basic Information

Formula
CeMg3Pt2
Alex-ID
agm005604301
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
247.34
ų
Cell a
4.1288
Å
Cell b
7.0851
Å
Cell c
8.4550
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMg3Pt2
Ce
2.00 · 16.7%
Mg
6.00 · 50.0%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-0.7659
eV/atom
Corrected total energy
-54.9787
eV
Raw total energy
-54.9787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
12.8804
Total magnetisation
1.0782
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

CeMgPt Mg2Pt

Computed at

2023-08-22 14:17:08.899654

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: agm005604301).

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 agm005604301
data_agm005604301
_cell_length_a     4.12882
_cell_length_b     7.08512
_cell_length_c     8.45497
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       247.33505
_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 0.50000 0.53216 0.58478 1.00000
  Ce2 Ce 0.50000 0.03216 0.41522 1.00000
  Mg1 Mg 0.00000 0.46365 0.92535 1.00000
  Mg2 Mg 0.00000 0.96365 0.07465 1.00000
  Mg3 Mg 0.50000 0.63843 0.17715 1.00000
  Mg4 Mg 0.50000 0.13843 0.82285 1.00000
  Mg5 Mg 0.00000 0.36620 0.29452 1.00000
  Mg6 Mg 0.00000 0.86620 0.70548 1.00000
  Pt1 Pt 0.50000 0.75631 0.87919 1.00000
  Pt2 Pt 0.50000 0.25631 0.12081 1.00000
  Pt3 Pt 0.00000 0.24326 0.61255 1.00000
  Pt4 Pt 0.00000 0.74326 0.38745 1.00000
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