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Mn3H9C2

Alexandria ALEX

Alex-ID: agm006193702 · Space group: C2/m (#12)

Basic Information

Formula
Mn3H9C2
Alex-ID
agm006193702
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
108.39
ų
Cell a
5.7041
Å
Cell b
3.8019
Å
Cell c
9.2303
Å
α angle
89.98
°
β angle
140.50
°
γ angle
109.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3H9C2
C
2.00 · 14.3%
Mn
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.3861
eV/atom
Formation energy
0.0961
eV/atom
Corrected total energy
-73.7687
eV
Raw total energy
-73.7687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0513
eV
DOS at Fermi level
3.1378
Total magnetisation
11.0285
μB

Additional Information

Prototype ID

A2B3C9_1329_spg12

Decomposition

Mn2H H4C Mn

Computed at

2024-02-01 18:52:28

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: agm006193702).

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 agm006193702
data_agm006193702
_cell_length_a     5.70409
_cell_length_b     3.80194
_cell_length_c     9.23034
_cell_angle_alpha  89.98392
_cell_angle_beta   140.50476
_cell_angle_gamma  109.50100
_cell_volume       108.39435
_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
  C1 C 0.38385 0.72769 0.80662 1.00000
  C2 C 0.61620 0.34372 0.19342 1.00000
  Mn1 Mn 0.24007 0.65570 0.31206 1.00000
  Mn2 Mn 0.00001 0.03575 0.00000 1.00000
  Mn3 Mn 0.75986 0.41578 0.68789 1.00000
  H1 H 0.79308 0.66920 0.31160 1.00000
  H2 H 0.79261 0.19488 0.31150 1.00000
  H3 H 0.44700 0.75904 0.95383 1.00000
  H4 H 0.20749 0.87666 0.68865 1.00000
  H5 H 0.69361 0.88242 0.67198 1.00000
  H6 H 0.30632 0.18906 0.32798 1.00000
  H7 H 0.20693 0.40230 0.68831 1.00000
  H8 H 0.99997 0.53577 0.99998 1.00000
  H9 H 0.55299 0.31205 0.04618 1.00000
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