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Mn2BiPt2

Alexandria ALEX

Alex-ID: agm002996830 · Space group: P4/mbm (#127)

Basic Information

Formula
Mn2BiPt2
Alex-ID
agm002996830
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
179.25
ų
Cell a
7.7126
Å
Cell b
7.7126
Å
Cell c
3.0133
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2BiPt2
Mn
4.00 · 40.0%
Bi
2.00 · 20.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1235
eV/atom
Formation energy
-0.1571
eV/atom
Corrected total energy
-70.3633
eV
Raw total energy
-70.3633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0553
eV
DOS at Fermi level
4.9646
Total magnetisation
17.0585
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Bi2Pt Mn2Pt MnPt

Computed at

2017-11-02 05:36:49

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: agm002996830).

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 agm002996830
data_agm002996830
_cell_length_a     7.71265
_cell_length_b     7.71265
_cell_length_c     3.01334
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.24831
_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
  Mn1 Mn 0.15503 0.65503 0.50000 1.00000
  Mn2 Mn 0.65503 0.84497 0.50000 1.00000
  Mn3 Mn 0.84497 0.34497 0.50000 1.00000
  Mn4 Mn 0.34497 0.15503 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.36449 0.86449 0.00000 1.00000
  Pt2 Pt 0.86449 0.63551 0.00000 1.00000
  Pt3 Pt 0.63551 0.13551 0.00000 1.00000
  Pt4 Pt 0.13551 0.36449 0.00000 1.00000
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