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MnCu4H8Pb

Alexandria ALEX

Alex-ID: agm006985487 · Space group: R3m (#160)

Basic Information

Formula
MnCu4H8Pb
Alex-ID
agm006985487
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
122.33
ų
Cell a
5.5569
Å
Cell b
5.5569
Å
Cell c
5.5569
Å
α angle
60.36
°
β angle
60.36
°
γ angle
60.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCu4H8Pb
Mn
1.00 · 7.1%
Cu
4.00 · 28.6%
H
8.00 · 57.1%
Pb
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2857
eV/atom
Formation energy
0.2410
eV/atom
Corrected total energy
-52.0620
eV
Raw total energy
-52.0620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0328
Total magnetisation
0.5784
μB

Additional Information

Prototype ID

ABC4D8_115_spg160

Decomposition

MnH2 Cu H6Pb

Computed at

2024-01-28 15:43:46.760258

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: agm006985487).

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 agm006985487
data_agm006985487
_cell_length_a     5.55695
_cell_length_b     5.55695
_cell_length_c     5.55695
_cell_angle_alpha  60.36135
_cell_angle_beta   60.36135
_cell_angle_gamma  60.36135
_cell_volume       122.32902
_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 0.00519 0.00519 0.00519 1.00000
  Cu1 Cu 0.36145 0.36145 0.36145 1.00000
  Cu2 Cu 0.00968 0.00968 0.48602 1.00000
  Cu3 Cu 0.48602 0.00968 0.00968 1.00000
  Cu4 Cu 0.00968 0.48602 0.00968 1.00000
  H1 H 0.80104 0.80104 0.14249 1.00000
  H2 H 0.14249 0.80104 0.80104 1.00000
  H3 H 0.80104 0.14249 0.80104 1.00000
  H4 H 0.78314 0.78314 0.78314 1.00000
  H5 H 0.23340 0.23340 0.76186 1.00000
  H6 H 0.76186 0.23340 0.23340 1.00000
  H7 H 0.23340 0.76186 0.23340 1.00000
  H8 H 0.23683 0.23683 0.23683 1.00000
  Pb1 Pb 0.63477 0.63477 0.63477 1.00000
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