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Mn2As2H

Alexandria ALEX

Alex-ID: agm007287432 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Mn2As2H
Alex-ID
agm007287432
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
125.65
ų
Cell a
6.2269
Å
Cell b
6.2269
Å
Cell c
6.2051
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2As2H
Mn
4.00 · 40.0%
As
4.00 · 40.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1659
eV/atom
Formation energy
-0.0559
eV/atom
Corrected total energy
-62.3144
eV
Raw total energy
-62.3144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0391
eV
DOS at Fermi level
4.1996
Total magnetisation
9.1909
μB

Additional Information

Prototype ID

AB2C2_1249_spg8

Decomposition

AsH9 MnAs MnH2

Computed at

2024-07-09 23:14:33.524719

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: agm007287432).

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 agm007287432
data_agm007287432
_cell_length_a     6.22689
_cell_length_b     6.22689
_cell_length_c     6.20507
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.51785
_cell_volume       125.64731
_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 0.45756 0.54244 0.38313 1.00000
  Mn2 Mn 0.86762 0.13238 0.05111 1.00000
  Mn3 Mn 0.13238 0.86762 0.55111 1.00000
  Mn4 Mn 0.54244 0.45756 0.88313 1.00000
  As1 As 0.92752 0.07248 0.68398 1.00000
  As2 As 0.77089 0.22911 0.39570 1.00000
  As3 As 0.22911 0.77089 0.89570 1.00000
  As4 As 0.07248 0.92752 0.18398 1.00000
  H1 H 0.39823 0.60177 0.12044 1.00000
  H2 H 0.60177 0.39823 0.62044 1.00000
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