Navigation

HEAS Data Platform · Materials Science Database

CeMn2CoH8

Alexandria ALEX

Alex-ID: agm007457467 · Space group: C2 (#5)

Basic Information

Formula
CeMn2CoH8
Alex-ID
agm007457467
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
88.10
ų
Cell a
4.3172
Å
Cell b
4.3172
Å
Cell c
6.0390
Å
α angle
66.88
°
β angle
66.88
°
γ angle
61.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMn2CoH8
Ce
1.00 · 8.3%
Mn
2.00 · 16.7%
Co
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1262
eV/atom
Formation energy
-0.1967
eV/atom
Corrected total energy
-59.6745
eV
Raw total energy
-59.6745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
6.8430
Total magnetisation
0.5857
μB

Additional Information

Prototype ID

ABC2D8_1186_spg1

Decomposition

MnH2 Mn4H3 CeCoH6

Computed at

2024-03-26 09:06:08.746521

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: agm007457467).

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 agm007457467
data_agm007457467
_cell_length_a     4.31720
_cell_length_b     4.31720
_cell_length_c     6.03897
_cell_angle_alpha  66.87854
_cell_angle_beta   66.87854
_cell_angle_gamma  61.65402
_cell_volume       88.09570
_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 0.51998 0.48002 0.00000 1.00000
  Mn1 Mn 0.72298 0.64495 0.39623 1.00000
  Mn2 Mn 0.35505 0.27702 0.60377 1.00000
  Co1 Co 0.03935 0.96065 0.50000 1.00000
  H1 H 0.18508 0.10531 0.89262 1.00000
  H2 H 0.15382 0.33573 0.38841 1.00000
  H3 H 0.89469 0.81492 0.10738 1.00000
  H4 H 0.66427 0.84618 0.61159 1.00000
  H5 H 0.38555 0.87929 0.25470 1.00000
  H6 H 0.71223 0.25418 0.67000 1.00000
  H7 H 0.74582 0.28777 0.33000 1.00000
  H8 H 0.12071 0.61445 0.74530 1.00000
Get direct link