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BaMnPt

Alexandria ALEX

Alex-ID: agm002289751 · Space group: Pnma (#62)

Basic Information

Formula
BaMnPt
Alex-ID
agm002289751
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
320.87
ų
Cell a
4.4025
Å
Cell b
7.7752
Å
Cell c
9.3738
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMnPt
Mn
4.00 · 33.3%
Ba
4.00 · 33.3%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2371
eV/atom
Formation energy
-0.2554
eV/atom
Corrected total energy
-71.7866
eV
Raw total energy
-71.7866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
9.1861
Total magnetisation
18.4675
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

Mn BaPt

Computed at

2018-11-12 03:27:35

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: agm002289751).

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 agm002289751
data_agm002289751
_cell_length_a     4.40253
_cell_length_b     7.77519
_cell_length_c     9.37383
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       320.87067
_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 0.75000 0.37703 0.54339 1.00000
  Mn2 Mn 0.25000 0.62297 0.45661 1.00000
  Mn3 Mn 0.25000 0.12297 0.04339 1.00000
  Mn4 Mn 0.75000 0.87703 0.95661 1.00000
  Ba1 Ba 0.25000 0.52759 0.81699 1.00000
  Ba2 Ba 0.75000 0.97241 0.31699 1.00000
  Ba3 Ba 0.75000 0.47241 0.18301 1.00000
  Ba4 Ba 0.25000 0.02759 0.68301 1.00000
  Pt1 Pt 0.25000 0.79321 0.09267 1.00000
  Pt2 Pt 0.25000 0.29321 0.40733 1.00000
  Pt3 Pt 0.75000 0.20679 0.90733 1.00000
  Pt4 Pt 0.75000 0.70679 0.59267 1.00000
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