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Mn4CuH8

Alexandria ALEX

Alex-ID: agm097918355 · Space group: P1 (#1)

Basic Information

Formula
Mn4CuH8
Alex-ID
agm097918355
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
91.11
ų
Cell a
4.3821
Å
Cell b
5.2594
Å
Cell c
5.2146
Å
α angle
120.34
°
β angle
114.22
°
γ angle
90.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4CuH8
Mn
4.00 · 30.8%
Cu
1.00 · 7.7%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1114
eV/atom
Formation energy
0.0266
eV/atom
Corrected total energy
-66.4097
eV
Raw total energy
-66.4097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
3.5573
Total magnetisation
10.7635
μB

Additional Information

Prototype ID

AB4C8_133_spg2

Decomposition

Cu MnH2

Computed at

2025-06-16 01:37:06

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: agm097918355).

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 agm097918355
data_agm097918355
_cell_length_a     4.38209
_cell_length_b     5.25940
_cell_length_c     5.21461
_cell_angle_alpha  120.33781
_cell_angle_beta   114.21764
_cell_angle_gamma  90.25605
_cell_volume       91.11170
_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 0.28095 0.09306 0.17848 1.00000
  Mn2 Mn 0.96270 0.51419 0.52156 1.00000
  Mn3 Mn 0.57926 0.47365 0.95199 1.00000
  Mn4 Mn 0.96300 0.00531 0.51996 1.00000
  Cu1 Cu 0.60432 0.89042 0.78576 1.00000
  H1 H 0.22010 0.27013 0.53939 1.00000
  H2 H 0.27960 0.70317 0.93374 1.00000
  H3 H 0.18556 0.72935 0.46131 1.00000
  H4 H 0.26185 0.24298 0.93529 1.00000
  H5 H 0.90075 0.81650 0.11044 1.00000
  H6 H 0.71531 0.27768 0.55856 1.00000
  H7 H 0.89384 0.29015 0.11232 1.00000
  H8 H 0.65275 0.69341 0.39120 1.00000
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