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MnCd3H7

Alexandria ALEX

Alex-ID: agm006464151 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
MnCd3H7
Alex-ID
agm006464151
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
237.23
ų
Cell a
7.0193
Å
Cell b
7.0193
Å
Cell c
6.8384
Å
α angle
90.00
°
β angle
90.00
°
γ angle
135.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCd3H7
H
14.00 · 63.6%
Mn
2.00 · 9.1%
Cd
6.00 · 27.3%

Energy & Stability

Energy above hull
0.1530
eV/atom
Formation energy
0.0937
eV/atom
Corrected total energy
-67.1744
eV
Raw total energy
-67.1744
eV

Electronic Structure

Indirect band gap
0.3580
eV
Direct band gap
0.3655
eV
DOS at Fermi level
1.0356
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_259_spg63

Decomposition

CdH4 Mn4H3 Cd

Computed at

2023-12-30 22:40:50

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: agm006464151).

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 agm006464151
data_agm006464151
_cell_length_a     7.01925
_cell_length_b     7.01925
_cell_length_c     6.83841
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  135.24242
_cell_volume       237.23379
_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
  H1 H 0.17146 0.75220 0.25000 1.00000
  H2 H 0.24780 0.82854 0.75000 1.00000
  H3 H 0.20592 0.39708 0.46771 1.00000
  H4 H 0.20592 0.39708 0.03229 1.00000
  H5 H 0.60292 0.79408 0.96771 1.00000
  H6 H 0.60292 0.79408 0.53229 1.00000
  H7 H 0.57323 0.57323 0.75000 1.00000
  H8 H 0.42677 0.42677 0.25000 1.00000
  H9 H 0.39708 0.20592 0.03229 1.00000
  H10 H 0.39708 0.20592 0.46771 1.00000
  H11 H 0.79408 0.60292 0.96771 1.00000
  H12 H 0.79408 0.60292 0.53229 1.00000
  H13 H 0.75220 0.17146 0.25000 1.00000
  H14 H 0.82854 0.24780 0.75000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.21619 0.54345 0.75000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cd3 Cd 0.00000 0.00000 0.50000 1.00000
  Cd4 Cd 0.45655 0.78381 0.25000 1.00000
  Cd5 Cd 0.54345 0.21619 0.75000 1.00000
  Cd6 Cd 0.78381 0.45655 0.25000 1.00000
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