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CeMnH6

Alexandria ALEX

Alex-ID: agm005808637 · Space group: C2/c (#15)

Basic Information

Formula
CeMnH6
Alex-ID
agm005808637
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
125.62
ų
Cell a
4.4128
Å
Cell b
4.4769
Å
Cell c
7.6848
Å
α angle
105.61
°
β angle
90.00
°
γ angle
119.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMnH6
Ce
2.00 · 12.5%
Mn
2.00 · 12.5%
H
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0751
eV/atom
Formation energy
-0.3142
eV/atom
Corrected total energy
-74.1104
eV
Raw total energy
-74.1104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
10.8573
Total magnetisation
1.9989
μB

Additional Information

Prototype ID

ABC6_72_spg15

Decomposition

CeMnH5 H2

Computed at

2023-07-10 01:16:27.182874

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: agm005808637).

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 agm005808637
data_agm005808637
_cell_length_a     4.41281
_cell_length_b     4.47689
_cell_length_c     7.68475
_cell_angle_alpha  105.60975
_cell_angle_beta   90.00001
_cell_angle_gamma  119.52762
_cell_volume       125.62362
_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 0.30080 1.00000 0.25000 1.00000
  Ce2 Ce 0.69920 0.00000 0.75000 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  H1 H 0.83891 0.07126 0.39539 1.00000
  H2 H 0.23235 0.07126 0.89539 1.00000
  H3 H 0.17004 0.45843 0.67297 1.00000
  H4 H 0.28839 0.45843 0.17297 1.00000
  H5 H 0.16109 0.92874 0.60461 1.00000
  H6 H 0.76765 0.92874 0.10461 1.00000
  H7 H 0.61330 0.35877 0.56349 1.00000
  H8 H 0.74547 0.35877 0.06349 1.00000
  H9 H 0.82996 0.54157 0.32703 1.00000
  H10 H 0.71161 0.54157 0.82703 1.00000
  H11 H 0.38670 0.64123 0.43651 1.00000
  H12 H 0.25453 0.64123 0.93651 1.00000
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