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Ba3Mg7Pt2

Alexandria ALEX

Alex-ID: agm025491104 · Space group: C2/m (#12)

Basic Information

Formula
Ba3Mg7Pt2
Alex-ID
agm025491104
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.67
ų
Cell a
6.6372
Å
Cell b
6.6372
Å
Cell c
10.0032
Å
α angle
71.25
°
β angle
108.75
°
γ angle
121.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Mg7Pt2
Ba
3.00 · 25.0%
Mg
7.00 · 58.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-0.3691
eV/atom
Corrected total energy
-33.5361
eV
Raw total energy
-33.5361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0324
eV
DOS at Fermi level
7.2146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_153_spg166

Decomposition

BaMg2Pt BaMg2 Mg3Pt

Computed at

2025-05-17 00:44:13

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: agm025491104).

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 agm025491104
data_agm025491104
_cell_length_a     6.63717
_cell_length_b     6.63717
_cell_length_c     10.00323
_cell_angle_alpha  71.25387
_cell_angle_beta   108.74613
_cell_angle_gamma  121.68291
_cell_volume       348.67308
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.14887 0.85113 0.45084 1.00000
  Ba3 Ba 0.85113 0.14887 0.54916 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.55681 0.93697 0.18339 1.00000
  Mg3 Mg 0.56737 0.43263 0.23030 1.00000
  Mg4 Mg 0.06303 0.44319 0.18339 1.00000
  Mg5 Mg 0.44319 0.06303 0.81661 1.00000
  Mg6 Mg 0.93697 0.55681 0.81661 1.00000
  Mg7 Mg 0.43263 0.56737 0.76970 1.00000
  Pt1 Pt 0.36394 0.63606 0.99441 1.00000
  Pt2 Pt 0.63606 0.36394 0.00559 1.00000
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