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Mn2H7C

Alexandria ALEX

Alex-ID: agm006201385 · Space group: P1 (#1)

Basic Information

Formula
Mn2H7C
Alex-ID
agm006201385
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
83.44
ų
Cell a
5.2473
Å
Cell b
6.2853
Å
Cell c
9.4538
Å
α angle
145.36
°
β angle
30.75
°
γ angle
145.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2H7C
H
7.00 · 70.0%
C
1.00 · 10.0%
Mn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3456
eV/atom
Formation energy
0.1079
eV/atom
Corrected total energy
-49.1619
eV
Raw total energy
-49.1619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
3.2070
Total magnetisation
7.7147
μB

Additional Information

Prototype ID

AB2C7_909_spg1

Decomposition

MnH2 Mn4H3 H4C

Computed at

2023-11-02 15:15:25

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: agm006201385).

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 agm006201385
data_agm006201385
_cell_length_a     5.24726
_cell_length_b     6.28535
_cell_length_c     9.45380
_cell_angle_alpha  145.35533
_cell_angle_beta   30.75248
_cell_angle_gamma  145.13633
_cell_volume       83.43857
_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 0.00328 0.91018 0.47525 1.00000
  H2 H 0.69872 0.86604 0.82015 1.00000
  H3 H 0.10580 0.39469 0.91086 1.00000
  H4 H 0.25629 0.23556 0.07327 1.00000
  H5 H 0.64954 0.90385 0.39749 1.00000
  H6 H 0.58090 0.20359 0.18438 1.00000
  H7 H 0.97185 0.56943 0.76931 1.00000
  C1 C 0.89213 0.13700 0.94202 1.00000
  Mn1 Mn 0.49045 0.03724 0.70948 1.00000
  Mn2 Mn 0.58343 0.79982 0.18596 1.00000
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