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MnCu3H7

Alexandria ALEX

Alex-ID: agm006453552 · Space group: Cm (#8)

Basic Information

Formula
MnCu3H7
Alex-ID
agm006453552
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
78.91
ų
Cell a
4.7230
Å
Cell b
4.7230
Å
Cell c
4.4337
Å
α angle
65.63
°
β angle
65.63
°
γ angle
66.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCu3H7
Mn
1.00 · 9.1%
Cu
3.00 · 27.3%
H
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1213
eV/atom
Formation energy
0.0827
eV/atom
Corrected total energy
-43.4178
eV
Raw total energy
-43.4178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.4179
Total magnetisation
1.0017
μB

Additional Information

Prototype ID

AB3C7_227_spg8

Decomposition

CuH4 Cu MnH2

Computed at

2024-10-15 10:43:09.593275

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: agm006453552).

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 agm006453552
data_agm006453552
_cell_length_a     4.72302
_cell_length_b     4.72302
_cell_length_c     4.43367
_cell_angle_alpha  65.63004
_cell_angle_beta   65.63004
_cell_angle_gamma  66.53523
_cell_volume       78.90571
_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 0.05055 0.05055 0.98463 1.00000
  Cu1 Cu 0.65196 0.13944 0.61637 1.00000
  Cu2 Cu 0.53643 0.53643 0.00536 1.00000
  Cu3 Cu 0.13944 0.65196 0.61637 1.00000
  H1 H 0.85247 0.85247 0.94245 1.00000
  H2 H 0.11502 0.67082 0.23149 1.00000
  H3 H 0.37017 0.87154 0.70415 1.00000
  H4 H 0.67082 0.11502 0.23149 1.00000
  H5 H 0.08442 0.08442 0.31087 1.00000
  H6 H 0.87154 0.37017 0.70415 1.00000
  H7 H 0.28219 0.28219 0.90268 1.00000
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