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Mn4BH2

Alexandria ALEX

Alex-ID: agm073029583 · Space group: F222 (#22)

Basic Information

Formula
Mn4BH2
Alex-ID
agm073029583
Elements
3
Sites
14
Space group
F222 (#22)
Crystal system
orthorhombic
Volume
106.80
ų
Cell a
7.9713
Å
Cell b
7.3885
Å
Cell c
4.1854
Å
α angle
82.04
°
β angle
66.63
°
γ angle
31.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4BH2
Mn
8.00 · 57.1%
B
2.00 · 14.3%
H
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1523
eV/atom
Formation energy
-0.0811
eV/atom
Corrected total energy
-100.8062
eV
Raw total energy
-100.8062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
8.7909
Total magnetisation
0.1038
μB

Additional Information

Prototype ID

AB2C4_5849_spg22

Decomposition

Mn4H3 Mn2B MnH2

Computed at

2024-10-28 21:10:04

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: agm073029583).

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 agm073029583
data_agm073029583
_cell_length_a     7.97129
_cell_length_b     7.38847
_cell_length_c     4.18537
_cell_angle_alpha  82.03934
_cell_angle_beta   66.62868
_cell_angle_gamma  31.33198
_cell_volume       106.79671
_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 0.07816 0.07816 0.92184 1.00000
  Mn2 Mn 0.92184 0.92184 0.07816 1.00000
  Mn3 Mn 0.66466 0.33534 0.66466 1.00000
  Mn4 Mn 0.33534 0.66466 0.33534 1.00000
  Mn5 Mn 0.08543 0.41457 0.08543 1.00000
  Mn6 Mn 0.41457 0.08543 0.41457 1.00000
  Mn7 Mn 0.66950 0.66950 0.83050 1.00000
  Mn8 Mn 0.83050 0.83050 0.66950 1.00000
  B1 B 0.12323 0.12323 0.37677 1.00000
  B2 B 0.37677 0.37677 0.12323 1.00000
  H1 H 0.50309 0.78706 0.56316 1.00000
  H2 H 0.78706 0.50309 0.14668 1.00000
  H3 H 0.14668 0.56316 0.78706 1.00000
  H4 H 0.56316 0.14668 0.50309 1.00000
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