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MgZn2B2Pt5

Alexandria ALEX

Alex-ID: agm005131674 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
MgZn2B2Pt5
Alex-ID
agm005131674
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
279.23
ų
Cell a
3.1101
Å
Cell b
9.4752
Å
Cell c
9.4752
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZn2B2Pt5
Mg
2.00 · 10.0%
Zn
4.00 · 20.0%
B
4.00 · 20.0%
Pt
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2320
eV/atom
Formation energy
-0.2808
eV/atom
Corrected total energy
-101.5088
eV
Raw total energy
-101.5088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Mg2BPt6 ZnPt B

Computed at

2022-07-14 13:33:29.505968

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: agm005131674).

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 agm005131674
data_agm005131674
_cell_length_a     3.11015
_cell_length_b     9.47525
_cell_length_c     9.47525
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       279.22994
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.67729 0.17729 1.00000
  Zn2 Zn 0.00000 0.32271 0.82271 1.00000
  Zn3 Zn 0.00000 0.17729 0.32271 1.00000
  Zn4 Zn 0.00000 0.82271 0.67729 1.00000
  B1 B 0.00000 0.12550 0.62550 1.00000
  B2 B 0.00000 0.87450 0.37450 1.00000
  B3 B 0.00000 0.62550 0.87450 1.00000
  B4 B 0.00000 0.37450 0.12550 1.00000
  Pt1 Pt 0.50000 0.21625 0.07694 1.00000
  Pt2 Pt 0.50000 0.78375 0.92306 1.00000
  Pt3 Pt 0.50000 0.07694 0.78375 1.00000
  Pt4 Pt 0.50000 0.71625 0.42306 1.00000
  Pt5 Pt 0.50000 0.92306 0.21625 1.00000
  Pt6 Pt 0.50000 0.28375 0.57694 1.00000
  Pt7 Pt 0.50000 0.57694 0.71625 1.00000
  Pt8 Pt 0.50000 0.42306 0.28375 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.50000 0.00000 0.50000 1.00000
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