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MgCd(H4Pt)2

Alexandria ALEX

Alex-ID: agm007462330 · Space group: Cm (#8)

Basic Information

Formula
MgCd(H4Pt)2
Alex-ID
agm007462330
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
114.78
ų
Cell a
4.9754
Å
Cell b
3.6604
Å
Cell c
6.8739
Å
α angle
90.69
°
β angle
80.72
°
γ angle
68.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCd(H4Pt)2
Mg
1.00 · 8.3%
Cd
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0699
eV/atom
Formation energy
-0.1884
eV/atom
Corrected total energy
-42.8726
eV
Raw total energy
-42.8726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2456
eV
DOS at Fermi level
0.5071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

CdHPt MgH6Pt CdH6Pt

Computed at

2024-02-08 22:23:46

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: agm007462330).

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 agm007462330
data_agm007462330
_cell_length_a     4.97540
_cell_length_b     3.66041
_cell_length_c     6.87389
_cell_angle_alpha  90.68574
_cell_angle_beta   80.71783
_cell_angle_gamma  68.70836
_cell_volume       114.77622
_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
  Mg1 Mg 0.22325 0.86981 0.45840 1.00000
  Cd1 Cd 0.74443 0.10256 0.90003 1.00000
  H1 H 0.26344 0.35008 0.02208 1.00000
  H2 H 0.93417 0.50151 0.65843 1.00000
  H3 H 0.59598 0.68338 0.13933 1.00000
  H4 H 0.23204 0.36668 0.29808 1.00000
  H5 H 0.71285 0.63007 0.43217 1.00000
  H6 H 0.48782 0.23164 0.58921 1.00000
  H7 H 0.90839 0.02926 0.22501 1.00000
  H8 H 0.26896 0.84063 0.78358 1.00000
  Pt1 Pt 0.91308 0.52665 0.21529 1.00000
  Pt2 Pt 0.21557 0.36773 0.77837 1.00000
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