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CeMn(H4Au)2

Alexandria ALEX

Alex-ID: agm007478969 · Space group: P-1 (#2)

Basic Information

Formula
CeMn(H4Au)2
Alex-ID
agm007478969
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
107.06
ų
Cell a
4.5260
Å
Cell b
5.3617
Å
Cell c
6.1329
Å
α angle
98.05
°
β angle
111.51
°
γ angle
121.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMn(H4Au)2
Ce
1.00 · 8.3%
Mn
1.00 · 8.3%
H
8.00 · 66.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2282
eV/atom
Formation energy
-0.0402
eV/atom
Corrected total energy
-48.0587
eV
Raw total energy
-48.0587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0298
eV
DOS at Fermi level
6.6481
Total magnetisation
-1.1109
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

CeAu6 MnAu4 CeMnH5 H6Au

Computed at

2024-02-07 23:43:25

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: agm007478969).

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 agm007478969
data_agm007478969
_cell_length_a     4.52597
_cell_length_b     5.36172
_cell_length_c     6.13285
_cell_angle_alpha  98.05071
_cell_angle_beta   111.50512
_cell_angle_gamma  121.60705
_cell_volume       107.06343
_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
  Ce1 Ce 0.00000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.04338 0.00000 0.72451 1.00000
  H2 H 0.48146 0.19590 0.08607 1.00000
  H3 H 0.95662 1.00000 0.27549 1.00000
  H4 H 0.51854 0.80410 0.91393 1.00000
  H5 H 0.28872 0.35867 0.26950 1.00000
  H6 H 0.71128 0.64133 0.73050 1.00000
  H7 H 0.29650 0.95544 0.23967 1.00000
  H8 H 0.70350 0.04456 0.76033 1.00000
  Au1 Au 0.42648 0.69078 0.17290 1.00000
  Au2 Au 0.57352 0.30922 0.82710 1.00000
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