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MnCdPt2

Alexandria ALEX

Alex-ID: agm003178237 · Space group: I-4m2 (#119)

Basic Information

Formula
MnCdPt2
Alex-ID
agm003178237
Elements
3
Sites
4
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
65.36
ų
Cell a
5.0214
Å
Cell b
5.0214
Å
Cell c
5.0268
Å
α angle
133.59
°
β angle
133.60
°
γ angle
67.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCdPt2
Mn
1.00 · 25.0%
Pt
2.00 · 50.0%
Cd
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1021
eV/atom
Formation energy
-0.2344
eV/atom
Corrected total energy
-23.2070
eV
Raw total energy
-23.2070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
1.7744
Total magnetisation
4.3094
μB

Additional Information

Prototype ID

ABC2_2_spg119

Decomposition

MnCd2Pt3 Mn2CdPt3

Computed at

2021-12-10 08:29:08

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: agm003178237).

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 agm003178237
data_agm003178237
_cell_length_a     5.02144
_cell_length_b     5.02144
_cell_length_c     5.02684
_cell_angle_alpha  133.59472
_cell_angle_beta   133.59887
_cell_angle_gamma  67.69706
_cell_volume       65.35506
_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 0.25019 0.74979 0.50000 1.00000
  Pt1 Pt 0.00004 0.99990 1.00000 1.00000
  Pt2 Pt 0.74977 0.25026 0.50000 1.00000
  Cd1 Cd 0.50001 0.50004 0.00000 1.00000
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