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MnCu(H4Rh)2

Alexandria ALEX

Alex-ID: agm007598950 · Space group: P1 (#1)

Basic Information

Formula
MnCu(H4Rh)2
Alex-ID
agm007598950
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
105.89
ų
Cell a
4.3579
Å
Cell b
4.8102
Å
Cell c
5.2952
Å
α angle
87.23
°
β angle
74.72
°
γ angle
97.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCu(H4Rh)2
Mn
1.00 · 8.3%
Cu
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0837
eV/atom
Formation energy
-0.0015
eV/atom
Corrected total energy
-53.9688
eV
Raw total energy
-53.9688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
2.3413
Total magnetisation
3.9939
μB

Additional Information

Prototype ID

ABC2D8_595_spg12

Decomposition

CuH4 MnH2 Cu H8Rh3

Computed at

2024-03-16 04:10:33.440351

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: agm007598950).

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 agm007598950
data_agm007598950
_cell_length_a     4.35791
_cell_length_b     4.81021
_cell_length_c     5.29523
_cell_angle_alpha  87.23225
_cell_angle_beta   74.71888
_cell_angle_gamma  97.04394
_cell_volume       105.89102
_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 0.71252 0.40494 0.89710 1.00000
  Cu1 Cu 0.22684 0.70860 0.03943 1.00000
  H1 H 0.95701 0.77536 0.82705 1.00000
  H2 H 0.49915 0.57184 0.66445 1.00000
  H3 H 0.50657 0.53741 0.21944 1.00000
  H4 H 0.98905 0.32303 0.10837 1.00000
  H5 H 0.51428 0.02427 0.94348 1.00000
  H6 H 0.54826 0.09590 0.42946 1.00000
  H7 H 0.96897 0.25387 0.59164 1.00000
  H8 H 0.95416 0.78313 0.35332 1.00000
  Rh1 Rh 0.75540 0.42436 0.38666 1.00000
  Rh2 Rh 0.72895 0.91295 0.66023 1.00000
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