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AcMn3(H4Au)2

Alexandria ALEX

Alex-ID: agm006828029 · Space group: R3m (#160)

Basic Information

Formula
AcMn3(H4Au)2
Alex-ID
agm006828029
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
153.57
ų
Cell a
7.3352
Å
Cell b
7.3352
Å
Cell c
7.3352
Å
α angle
41.03
°
β angle
41.03
°
γ angle
41.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcMn3(H4Au)2
Ac
1.00 · 7.1%
Mn
3.00 · 21.4%
H
8.00 · 57.1%
Au
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1489
eV/atom
Formation energy
-0.1409
eV/atom
Corrected total energy
-66.0621
eV
Raw total energy
-66.0621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7424
Total magnetisation
7.1686
μB

Additional Information

Prototype ID

AB2C3D8_244_spg1

Decomposition

Ac(MnH4)2 MnAu2

Computed at

2024-01-28 15:52:06.482731

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: agm006828029).

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 agm006828029
data_agm006828029
_cell_length_a     7.33518
_cell_length_b     7.33518
_cell_length_c     7.33518
_cell_angle_alpha  41.03243
_cell_angle_beta   41.03243
_cell_angle_gamma  41.03243
_cell_volume       153.56515
_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
  Ac1 Ac 0.13243 0.13243 0.13243 1.00000
  Mn1 Mn 0.49322 0.49322 0.98821 1.00000
  Mn2 Mn 0.98821 0.49322 0.49322 1.00000
  Mn3 Mn 0.49322 0.98821 0.49322 1.00000
  H1 H 0.70817 0.70817 0.70817 1.00000
  H2 H 0.27647 0.27647 0.27647 1.00000
  H3 H 0.82348 0.24932 0.82348 1.00000
  H4 H 0.24932 0.82348 0.82348 1.00000
  H5 H 0.82348 0.82348 0.24932 1.00000
  H6 H 0.22486 0.22486 0.66737 1.00000
  H7 H 0.66737 0.22486 0.22486 1.00000
  H8 H 0.22486 0.66737 0.22486 1.00000
  Au1 Au 0.86549 0.86549 0.86549 1.00000
  Au2 Au 0.53672 0.53672 0.53672 1.00000
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