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MnH(PbAu3)2

Alexandria ALEX

Alex-ID: agm007656063 · Space group: P1 (#1)

Basic Information

Formula
MnH(PbAu3)2
Alex-ID
agm007656063
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
199.25
ų
Cell a
5.9178
Å
Cell b
5.8290
Å
Cell c
6.8430
Å
α angle
102.45
°
β angle
89.91
°
γ angle
119.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnH(PbAu3)2
Mn
1.00 · 10.0%
H
1.00 · 10.0%
Pb
2.00 · 20.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1363
eV/atom
Formation energy
0.0561
eV/atom
Corrected total energy
-38.9292
eV
Raw total energy
-38.9292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0713
eV
DOS at Fermi level
3.0676
Total magnetisation
4.4126
μB

Additional Information

Prototype ID

ABC2D6_17_spg2

Decomposition

PbAu2 H6Pb MnAu4 PbAu

Computed at

2024-05-29 09:57:56.724574

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: agm007656063).

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 agm007656063
data_agm007656063
_cell_length_a     5.91782
_cell_length_b     5.82901
_cell_length_c     6.84297
_cell_angle_alpha  102.45066
_cell_angle_beta   89.90525
_cell_angle_gamma  119.42403
_cell_volume       199.25041
_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 0.00321 0.99936 0.99191 1.00000
  H1 H 0.42467 0.39710 0.57387 1.00000
  Pb1 Pb 0.36272 0.71660 0.11355 1.00000
  Pb2 Pb 0.65723 0.30713 0.88544 1.00000
  Au1 Au 0.89804 0.77914 0.30878 1.00000
  Au2 Au 0.89243 0.28122 0.30640 1.00000
  Au3 Au 0.40131 0.27463 0.29019 1.00000
  Au4 Au 0.62510 0.76340 0.67387 1.00000
  Au5 Au 0.12684 0.74130 0.67404 1.00000
  Au6 Au 0.10845 0.24013 0.68195 1.00000
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