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Mn3(Cr2H)2

Alexandria ALEX

Alex-ID: agm007258677 · Space group: P-1 (#2)

Basic Information

Formula
Mn3(Cr2H)2
Alex-ID
agm007258677
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
170.06
ų
Cell a
4.7109
Å
Cell b
5.6207
Å
Cell c
6.7440
Å
α angle
90.32
°
β angle
94.78
°
γ angle
107.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3(Cr2H)2
Mn
6.00 · 33.3%
Cr
8.00 · 44.4%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1762
eV/atom
Formation energy
0.1041
eV/atom
Corrected total energy
-143.0887
eV
Raw total energy
-143.0887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
20.3204
Total magnetisation
2.5105
μB

Additional Information

Prototype ID

A2B3C4_2832_spg2

Decomposition

MnCr15 Mn2H MnCrH2

Computed at

2025-04-28 16:51:50

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: agm007258677).

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 agm007258677
data_agm007258677
_cell_length_a     4.71093
_cell_length_b     5.62067
_cell_length_c     6.74400
_cell_angle_alpha  90.31555
_cell_angle_beta   94.77768
_cell_angle_gamma  107.03367
_cell_volume       170.06084
_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 0.04785 0.88929 0.84155 1.00000
  Mn2 Mn 0.46290 0.24568 0.96307 1.00000
  Mn3 Mn 0.95215 0.11071 0.15845 1.00000
  Mn4 Mn 0.53710 0.75432 0.03693 1.00000
  Mn5 Mn 0.21029 0.17741 0.56480 1.00000
  Mn6 Mn 0.78971 0.82259 0.43520 1.00000
  Cr1 Cr 0.62804 0.03160 0.71002 1.00000
  Cr2 Cr 0.05841 0.38710 0.83133 1.00000
  Cr3 Cr 0.37196 0.96840 0.28998 1.00000
  Cr4 Cr 0.94159 0.61290 0.16867 1.00000
  Cr5 Cr 0.20320 0.67988 0.54909 1.00000
  Cr6 Cr 0.37774 0.46580 0.29716 1.00000
  Cr7 Cr 0.79680 0.32012 0.45091 1.00000
  Cr8 Cr 0.62226 0.53420 0.70284 1.00000
  H1 H 0.40829 0.72778 0.78361 1.00000
  H2 H 0.83918 0.33322 0.02294 1.00000
  H3 H 0.59171 0.27222 0.21639 1.00000
  H4 H 0.16082 0.66678 0.97706 1.00000
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