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Mn2V2CuPt5

Alexandria ALEX

Alex-ID: agm005131871 · Space group: P4/mbm (#127)

Basic Information

Formula
Mn2V2CuPt5
Alex-ID
agm005131871
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
310.20
ų
Cell a
3.9702
Å
Cell b
8.8393
Å
Cell c
8.8393
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2V2CuPt5
Mn
4.00 · 20.0%
V
4.00 · 20.0%
Cu
2.00 · 10.0%
Pt
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2983
eV/atom
Formation energy
-0.1416
eV/atom
Corrected total energy
-145.1854
eV
Raw total energy
-145.1854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
14.7752
Total magnetisation
8.2937
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

MnCuPt2 MnVPt2 VCuPt2

Computed at

2022-07-15 06:19:49.823447

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: agm005131871).

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 agm005131871
data_agm005131871
_cell_length_a     3.97021
_cell_length_b     8.83929
_cell_length_c     8.83929
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       310.20484
_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 0.00000 0.66484 0.16484 1.00000
  Mn2 Mn 0.00000 0.33516 0.83516 1.00000
  Mn3 Mn 0.00000 0.16484 0.33516 1.00000
  Mn4 Mn 0.00000 0.83516 0.66484 1.00000
  V1 V 0.00000 0.13457 0.63457 1.00000
  V2 V 0.00000 0.86543 0.36543 1.00000
  V3 V 0.00000 0.63457 0.86543 1.00000
  V4 V 0.00000 0.36543 0.13457 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.50000 0.19657 0.07975 1.00000
  Pt2 Pt 0.50000 0.80343 0.92025 1.00000
  Pt3 Pt 0.50000 0.07975 0.80343 1.00000
  Pt4 Pt 0.50000 0.69657 0.42025 1.00000
  Pt5 Pt 0.50000 0.92025 0.19657 1.00000
  Pt6 Pt 0.50000 0.30343 0.57975 1.00000
  Pt7 Pt 0.50000 0.57975 0.69657 1.00000
  Pt8 Pt 0.50000 0.42025 0.30343 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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