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Ba2MgAs3Pt7

Alexandria ALEX

Alex-ID: agm020178066 · Space group: I-4m2 (#119)

Basic Information

Formula
Ba2MgAs3Pt7
Alex-ID
agm020178066
Elements
4
Sites
13
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
261.94
ų
Cell a
14.3860
Å
Cell b
14.3860
Å
Cell c
14.3860
Å
α angle
162.74
°
β angle
162.74
°
γ angle
24.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2MgAs3Pt7
Ba
2.00 · 15.4%
Mg
1.00 · 7.7%
As
3.00 · 23.1%
Pt
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-0.7013
eV/atom
Corrected total energy
-71.1217
eV
Raw total energy
-71.1217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D7_53_spg22

Decomposition

BaMgAs2Pt5 BaAsPt Ba(As3Pt2)2 BaPt5

Computed at

2024-12-05 23:27:12.431938

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: agm020178066).

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 agm020178066
data_agm020178066
_cell_length_a     14.38596
_cell_length_b     14.38596
_cell_length_c     14.38596
_cell_angle_alpha  162.74319
_cell_angle_beta   162.74319
_cell_angle_gamma  24.49888
_cell_volume       261.94171
_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 0.58823 0.08823 0.50000 1.00000
  Ba2 Ba 0.91177 0.41177 0.50000 1.00000
  Mg1 Mg 0.75000 0.25000 0.50000 1.00000
  As1 As 0.36308 0.86308 0.50000 1.00000
  As2 As 0.13692 0.63692 0.50000 1.00000
  As3 As 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.31434 0.31434 0.00000 1.00000
  Pt2 Pt 0.81481 0.81481 0.00000 1.00000
  Pt3 Pt 0.18519 0.18519 0.00000 1.00000
  Pt4 Pt 0.68566 0.68566 0.00000 1.00000
  Pt5 Pt 0.45455 0.95455 0.50000 1.00000
  Pt6 Pt 0.04545 0.54545 0.50000 1.00000
  Pt7 Pt 0.25000 0.75000 0.50000 1.00000
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