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MnCd2Pt3

Alexandria ALEX

Alex-ID: agm005706587 · Space group: Cmmm (#65)

Basic Information

Formula
MnCd2Pt3
Alex-ID
agm005706587
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
200.79
ų
Cell a
6.6534
Å
Cell b
6.6534
Å
Cell c
7.5496
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCd2Pt3
Mn
2.00 · 16.7%
Cd
4.00 · 33.3%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-0.3172
eV/atom
Corrected total energy
-62.3677
eV
Raw total energy
-62.3677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
4.0577
Total magnetisation
9.0465
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

MnCd2Pt3

Computed at

2023-09-03 02:02:57.475974

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: agm005706587).

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 agm005706587
data_agm005706587
_cell_length_a     6.65342
_cell_length_b     6.65342
_cell_length_c     7.54962
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.07229
_cell_volume       200.79376
_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 0.33469 0.66531 0.00000 1.00000
  Mn2 Mn 0.66531 0.33469 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Cd3 Cd 0.33302 0.66698 0.50000 1.00000
  Cd4 Cd 0.66698 0.33302 0.50000 1.00000
  Pt1 Pt 0.82896 0.17104 0.76877 1.00000
  Pt2 Pt 0.50000 0.50000 0.24168 1.00000
  Pt3 Pt 0.17104 0.82896 0.23123 1.00000
  Pt4 Pt 0.82896 0.17104 0.23123 1.00000
  Pt5 Pt 0.17104 0.82896 0.76877 1.00000
  Pt6 Pt 0.50000 0.50000 0.75832 1.00000
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