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Mn2CdH8S

Alexandria ALEX

Alex-ID: agm007444205 · Space group: P2/m (#10)

Basic Information

Formula
Mn2CdH8S
Alex-ID
agm007444205
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
109.48
ų
Cell a
2.7805
Å
Cell b
4.5571
Å
Cell c
9.2479
Å
α angle
110.89
°
β angle
90.02
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2CdH8S
Mn
2.00 · 16.7%
Cd
1.00 · 8.3%
H
8.00 · 66.7%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2508
eV/atom
Formation energy
0.0437
eV/atom
Corrected total energy
-48.7837
eV
Raw total energy
-48.1203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
2.0697
Total magnetisation
2.1030
μB

Additional Information

Prototype ID

ABC2D8_1931_spg10

Decomposition

MnH2 CdS H2

Computed at

2024-02-09 05:45:14

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: agm007444205).

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 agm007444205
data_agm007444205
_cell_length_a     2.78047
_cell_length_b     4.55707
_cell_length_c     9.24789
_cell_angle_alpha  110.88503
_cell_angle_beta   90.01950
_cell_angle_gamma  89.95774
_cell_volume       109.47910
_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 0.00018 0.64568 0.77837 1.00000
  Mn2 Mn 0.99982 0.35432 0.22163 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  H1 H 0.99941 0.63337 0.16708 1.00000
  H2 H 0.50043 0.46524 0.81496 1.00000
  H3 H 0.49991 0.82099 0.72592 1.00000
  H4 H 0.00059 0.36663 0.83292 1.00000
  H5 H 0.50009 0.17901 0.27408 1.00000
  H6 H 0.49957 0.53476 0.18504 1.00000
  H7 H 0.99956 0.69650 0.35574 1.00000
  H8 H 0.00044 0.30350 0.64426 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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