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MnCuH4

Alexandria ALEX

Alex-ID: agm007304038 · Space group: C2/m (#12)

Basic Information

Formula
MnCuH4
Alex-ID
agm007304038
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
74.51
ų
Cell a
2.7887
Å
Cell b
5.0272
Å
Cell c
6.3595
Å
α angle
95.54
°
β angle
116.08
°
γ angle
105.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCuH4
Mn
2.00 · 16.7%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1483
eV/atom
Formation energy
0.0924
eV/atom
Corrected total energy
-51.4675
eV
Raw total energy
-51.4675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
3.7199
Total magnetisation
3.0324
μB

Additional Information

Prototype ID

ABC4_4220_spg12

Decomposition

CuH4 Cu MnH2

Computed at

2024-02-08 06:15:36

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: agm007304038).

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 agm007304038
data_agm007304038
_cell_length_a     2.78873
_cell_length_b     5.02716
_cell_length_c     6.35946
_cell_angle_alpha  95.53529
_cell_angle_beta   116.07698
_cell_angle_gamma  105.96212
_cell_volume       74.51403
_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 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.99439 0.59843 0.69452 1.00000
  Cu2 Cu 0.00561 0.40157 0.30548 1.00000
  H1 H 0.09314 0.78988 0.19694 1.00000
  H2 H 0.29025 0.35725 0.11296 1.00000
  H3 H 0.66325 0.99298 0.16628 1.00000
  H4 H 0.90686 0.21012 0.80306 1.00000
  H5 H 0.70975 0.64275 0.88704 1.00000
  H6 H 0.33675 0.00702 0.83372 1.00000
  H7 H 0.83242 0.76521 0.44881 1.00000
  H8 H 0.16758 0.23479 0.55119 1.00000
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