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MgCd(H4Rh)2

Alexandria ALEX

Alex-ID: agm007446778 · Space group: P-1 (#2)

Basic Information

Formula
MgCd(H4Rh)2
Alex-ID
agm007446778
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
119.93
ų
Cell a
4.3376
Å
Cell b
4.6338
Å
Cell c
7.4273
Å
α angle
72.92
°
β angle
120.14
°
γ angle
87.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCd(H4Rh)2
Mg
1.00 · 8.3%
Cd
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0956
eV/atom
Formation energy
-0.1187
eV/atom
Corrected total energy
-44.5638
eV
Raw total energy
-44.5638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1493
eV
DOS at Fermi level
1.3824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_826_spg2

Decomposition

MgH5Rh2 CdH2Rh Mg2H7Rh CdH4

Computed at

2024-02-09 08:23:46

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: agm007446778).

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 agm007446778
data_agm007446778
_cell_length_a     4.33756
_cell_length_b     4.63380
_cell_length_c     7.42728
_cell_angle_alpha  72.91879
_cell_angle_beta   120.13546
_cell_angle_gamma  87.27830
_cell_volume       119.93102
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  H1 H 0.53352 0.24268 0.00610 1.00000
  H2 H 0.27671 0.55170 0.62203 1.00000
  H3 H 0.68456 0.87960 0.71246 1.00000
  H4 H 0.46648 0.75732 0.99390 1.00000
  H5 H 0.31544 0.12040 0.28754 1.00000
  H6 H 0.72329 0.44830 0.37797 1.00000
  H7 H 0.21958 0.56423 0.26327 1.00000
  H8 H 0.78042 0.43577 0.73673 1.00000
  Rh1 Rh 0.61212 0.57549 0.85079 1.00000
  Rh2 Rh 0.38788 0.42451 0.14921 1.00000
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