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MnAl2CuH8

Alexandria ALEX

Alex-ID: agm007186847 · Space group: P-1 (#2)

Basic Information

Formula
MnAl2CuH8
Alex-ID
agm007186847
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
92.60
ų
Cell a
4.2267
Å
Cell b
4.2283
Å
Cell c
7.3129
Å
α angle
106.25
°
β angle
107.47
°
γ angle
119.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAl2CuH8
Mn
1.00 · 8.3%
Al
2.00 · 16.7%
Cu
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0811
eV/atom
Formation energy
-0.0814
eV/atom
Corrected total energy
-47.7155
eV
Raw total energy
-47.7155
eV

Electronic Structure

Indirect band gap
1.6648
eV
Direct band gap
1.7744
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_308_spg12

Decomposition

MnAl2H7 Cu CuH4

Computed at

2025-05-27 06:30:23

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: agm007186847).

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 agm007186847
data_agm007186847
_cell_length_a     4.22675
_cell_length_b     4.22828
_cell_length_c     7.31287
_cell_angle_alpha  106.25120
_cell_angle_beta   107.47328
_cell_angle_gamma  119.74456
_cell_volume       92.59990
_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 0.50000 1.00000
  Al1 Al 0.20319 0.54322 0.37259 1.00000
  Al2 Al 0.79681 0.45678 0.62741 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.87459 0.27736 0.07925 1.00000
  H2 H 0.69188 0.03553 0.33530 1.00000
  H3 H 0.12541 0.72264 0.92075 1.00000
  H4 H 0.38126 0.49332 0.69163 1.00000
  H5 H 0.61874 0.50668 0.30837 1.00000
  H6 H 0.87863 0.04810 0.68841 1.00000
  H7 H 0.12137 0.95190 0.31159 1.00000
  H8 H 0.30812 0.96447 0.66470 1.00000
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