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MnCr2CuH6

Alexandria ALEX

Alex-ID: agm007543365 · Space group: C2/m (#12)

Basic Information

Formula
MnCr2CuH6
Alex-ID
agm007543365
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
77.48
ų
Cell a
4.4685
Å
Cell b
4.4575
Å
Cell c
4.6964
Å
α angle
72.79
°
β angle
81.38
°
γ angle
60.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCr2CuH6
Mn
1.00 · 10.0%
Cr
2.00 · 20.0%
Cu
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1493
eV/atom
Formation energy
0.0643
eV/atom
Corrected total energy
-51.3716
eV
Raw total energy
-51.3716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
4.0465
Total magnetisation
3.2983
μB

Additional Information

Prototype ID

ABC2D6_1431_spg2

Decomposition

MnCrH2 CrH Cu CuH4

Computed at

2024-02-09 12:20:32

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: agm007543365).

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 agm007543365
data_agm007543365
_cell_length_a     4.46849
_cell_length_b     4.45747
_cell_length_c     4.69643
_cell_angle_alpha  72.79322
_cell_angle_beta   81.37817
_cell_angle_gamma  60.12688
_cell_volume       77.48422
_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 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.33889 0.83043 0.49995 1.00000
  Cr2 Cr 0.66111 0.16957 0.50005 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  H1 H 0.40328 0.58937 0.24352 1.00000
  H2 H 0.40331 0.00640 0.75691 1.00000
  H3 H 0.59672 0.41063 0.75648 1.00000
  H4 H 0.99930 0.77578 0.72420 1.00000
  H5 H 0.59669 0.99360 0.24309 1.00000
  H6 H 0.00070 0.22422 0.27580 1.00000
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