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CeMnH6

Alexandria ALEX

Alex-ID: agm079337570 · Space group: F222 (#22)

Basic Information

Formula
CeMnH6
Alex-ID
agm079337570
Elements
3
Sites
8
Space group
F222 (#22)
Crystal system
orthorhombic
Volume
64.31
ų
Cell a
3.6161
Å
Cell b
3.6161
Å
Cell c
6.3268
Å
α angle
65.44
°
β angle
114.56
°
γ angle
117.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMnH6
Ce
1.00 · 12.5%
Mn
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1623
eV/atom
Formation energy
-0.2271
eV/atom
Corrected total energy
-36.3583
eV
Raw total energy
-36.3583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
2.7176
Total magnetisation
4.8540
μB

Additional Information

Prototype ID

ABC6_2_spg12

Decomposition

CeMnH5 H2

Computed at

2025-06-26 09:01:17

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: agm079337570).

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 agm079337570
data_agm079337570
_cell_length_a     3.61608
_cell_length_b     3.61608
_cell_length_c     6.32677
_cell_angle_alpha  65.43666
_cell_angle_beta   114.56334
_cell_angle_gamma  117.11128
_cell_volume       64.30618
_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 0.44167 0.44167 0.50000 1.00000
  Mn1 Mn 0.69163 0.69163 0.00000 1.00000
  H1 H 0.24115 0.64096 0.09935 1.00000
  H2 H 0.68622 0.22919 0.29469 1.00000
  H3 H 0.85892 0.99157 0.70585 1.00000
  H4 H 0.64096 0.24115 0.90065 1.00000
  H5 H 0.99157 0.85892 0.29415 1.00000
  H6 H 0.22919 0.68622 0.70531 1.00000
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