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Mn4H12Cl

Alexandria ALEX

Alex-ID: agm099600950 · Space group: Pm (#6)

Basic Information

Formula
Mn4H12Cl
Alex-ID
agm099600950
Elements
3
Sites
17
Space group
Pm (#6)
Crystal system
monoclinic
Volume
137.23
ų
Cell a
2.8026
Å
Cell b
7.7410
Å
Cell c
6.3263
Å
α angle
90.82
°
β angle
89.99
°
γ angle
89.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4H12Cl
Mn
4.00 · 23.5%
H
12.00 · 70.6%
Cl
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1565
eV/atom
Formation energy
-0.0393
eV/atom
Corrected total energy
-77.4768
eV
Raw total energy
-77.4768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
3.0579
Total magnetisation
9.3754
μB

Additional Information

Prototype ID

AB4C12_823_spg6

Decomposition

MnH2 Mn(HCl)2 H2

Computed at

2025-04-15 14:35:18

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: agm099600950).

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 agm099600950
data_agm099600950
_cell_length_a     2.80260
_cell_length_b     7.74099
_cell_length_c     6.32631
_cell_angle_alpha  90.82467
_cell_angle_beta   89.99166
_cell_angle_gamma  89.67470
_cell_volume       137.23228
_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 0.02837 0.81698 0.83265 1.00000
  Mn2 Mn 0.53096 0.66584 0.11957 1.00000
  Mn3 Mn 0.02830 0.91091 0.32784 1.00000
  Mn4 Mn 0.53186 0.59601 0.55765 1.00000
  H1 H 0.53359 0.47672 0.03971 1.00000
  H2 H 0.52848 0.88710 0.12182 1.00000
  H3 H 0.02609 0.21303 0.16091 1.00000
  H4 H 0.02953 0.75901 0.57744 1.00000
  H5 H 0.52652 0.94199 0.78445 1.00000
  H6 H 0.53068 0.67418 0.84886 1.00000
  H7 H 0.52633 0.02703 0.41020 1.00000
  H8 H 0.53336 0.50897 0.27429 1.00000
  H9 H 0.02488 0.99979 0.73306 1.00000
  H10 H 0.03254 0.56403 0.03050 1.00000
  H11 H 0.02216 0.17603 0.04941 1.00000
  H12 H 0.03081 0.67481 0.27926 1.00000
  Cl1 Cl 0.03554 0.35756 0.60237 1.00000
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