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CeMnAsH2

Alexandria ALEX

Alex-ID: agm007240643 · Space group: Cmcm (#63)

Basic Information

Formula
CeMnAsH2
Alex-ID
agm007240643
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
127.10
ų
Cell a
5.6287
Å
Cell b
5.6287
Å
Cell c
6.1424
Å
α angle
90.00
°
β angle
90.00
°
γ angle
139.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMnAsH2
Ce
2.00 · 20.0%
Mn
2.00 · 20.0%
As
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-0.6238
eV/atom
Corrected total energy
-58.7029
eV
Raw total energy
-58.7029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
10.3287
Total magnetisation
4.4426
μB

Additional Information

Prototype ID

ABCD2_26_spg63

Decomposition

CeMnH5 CeAsH Mn4H3 MnAs

Computed at

2024-12-08 10:27:48

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: agm007240643).

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 agm007240643
data_agm007240643
_cell_length_a     5.62871
_cell_length_b     5.62871
_cell_length_c     6.14243
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  139.22134
_cell_volume       127.10495
_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 0.79085 0.20915 0.25000 1.00000
  Ce2 Ce 0.20915 0.79085 0.75000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  As1 As 0.07114 0.92886 0.25000 1.00000
  As2 As 0.92886 0.07114 0.75000 1.00000
  H1 H 0.33923 0.66077 0.43777 1.00000
  H2 H 0.66077 0.33923 0.56223 1.00000
  H3 H 0.33923 0.66077 0.06223 1.00000
  H4 H 0.66077 0.33923 0.93777 1.00000
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