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MnCd2Pt5

Alexandria ALEX

Alex-ID: agm005961893 · Space group: I4/mmm (#139)

Basic Information

Formula
MnCd2Pt5
Alex-ID
agm005961893
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
131.05
ų
Cell a
4.0837
Å
Cell b
4.0837
Å
Cell c
8.3720
Å
α angle
104.12
°
β angle
104.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCd2Pt5
Mn
1.00 · 12.5%
Cd
2.00 · 25.0%
Pt
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
-0.2592
eV/atom
Corrected total energy
-43.5307
eV
Raw total energy
-43.5307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
7.6531
Total magnetisation
4.6208
μB

Additional Information

Prototype ID

AB2C5_554_spg139

Decomposition

MnPt3 CdPt

Computed at

2023-08-28 18:58:17

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: agm005961893).

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 agm005961893
data_agm005961893
_cell_length_a     4.08373
_cell_length_b     4.08373
_cell_length_c     8.37197
_cell_angle_alpha  104.11643
_cell_angle_beta   104.11641
_cell_angle_gamma  90.00000
_cell_volume       131.05003
_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 0.00000 0.00000 1.00000
  Cd1 Cd 0.75007 0.75007 0.50014 1.00000
  Cd2 Cd 0.24993 0.24993 0.49986 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.88137 0.38137 0.76274 1.00000
  Pt3 Pt 0.38137 0.88137 0.76274 1.00000
  Pt4 Pt 0.11863 0.61863 0.23726 1.00000
  Pt5 Pt 0.61863 0.11863 0.23726 1.00000
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