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Mg2MnCuH5

Alexandria ALEX

Alex-ID: agm006965331 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Mg2MnCuH5
Alex-ID
agm006965331
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
152.55
ų
Cell a
6.1081
Å
Cell b
6.1081
Å
Cell c
8.9594
Å
α angle
90.00
°
β angle
90.00
°
γ angle
152.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2MnCuH5
Mg
4.00 · 22.2%
Mn
2.00 · 11.1%
Cu
2.00 · 11.1%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2302
eV/atom
Formation energy
-0.0521
eV/atom
Corrected total energy
-66.3730
eV
Raw total energy
-66.3730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
4.6893
Total magnetisation
2.4569
μB

Additional Information

Prototype ID

ABC2D5_78_spg36

Decomposition

MnH2 Mn4H3 Mg3MnH7 Cu

Computed at

2025-05-27 17:41:21

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: agm006965331).

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 agm006965331
data_agm006965331
_cell_length_a     6.10808
_cell_length_b     6.10808
_cell_length_c     8.95937
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  152.84687
_cell_volume       152.54704
_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
  Mg1 Mg 0.14522 0.85478 0.81564 1.00000
  Mg2 Mg 0.87184 0.12816 0.68828 1.00000
  Mg3 Mg 0.85478 0.14522 0.31564 1.00000
  Mg4 Mg 0.12816 0.87184 0.18828 1.00000
  Mn1 Mn 0.21678 0.78322 0.52348 1.00000
  Mn2 Mn 0.78322 0.21678 0.02348 1.00000
  Cu1 Cu 0.45760 0.54240 0.92996 1.00000
  Cu2 Cu 0.54240 0.45760 0.42996 1.00000
  H1 H 0.64447 0.35553 0.01015 1.00000
  H2 H 0.30121 0.69879 0.90871 1.00000
  H3 H 0.50611 0.49389 0.76231 1.00000
  H4 H 0.70263 0.29737 0.64039 1.00000
  H5 H 0.06376 0.93624 0.54578 1.00000
  H6 H 0.35553 0.64447 0.51015 1.00000
  H7 H 0.69879 0.30121 0.40871 1.00000
  H8 H 0.49389 0.50611 0.26231 1.00000
  H9 H 0.29737 0.70263 0.14039 1.00000
  H10 H 0.93624 0.06376 0.04578 1.00000
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