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Ce2MnZnH

Alexandria ALEX

Alex-ID: agm007635499 · Space group: P2_1/m (#11)

Basic Information

Formula
Ce2MnZnH
Alex-ID
agm007635499
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
172.74
ų
Cell a
4.7244
Å
Cell b
4.9316
Å
Cell c
7.7692
Å
α angle
72.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2MnZnH
Ce
4.00 · 40.0%
Mn
2.00 · 20.0%
Zn
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0895
eV/atom
Formation energy
-0.1831
eV/atom
Corrected total energy
-52.9420
eV
Raw total energy
-52.9420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
16.5912
Total magnetisation
2.6360
μB

Additional Information

Prototype ID

ABCD2_1651_spg11

Decomposition

CeZn CeH2 Ce Mn

Computed at

2024-07-10 01:07:14.392124

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: agm007635499).

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 agm007635499
data_agm007635499
_cell_length_a     4.72440
_cell_length_b     4.93156
_cell_length_c     7.76918
_cell_angle_alpha  72.60984
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       172.73791
_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 0.75000 0.17360 0.86732 1.00000
  Ce2 Ce 0.75000 0.78490 0.47510 1.00000
  Ce3 Ce 0.25000 0.82640 0.13268 1.00000
  Ce4 Ce 0.25000 0.21510 0.52490 1.00000
  Mn1 Mn 0.25000 0.26754 0.12050 1.00000
  Mn2 Mn 0.75000 0.73246 0.87950 1.00000
  Zn1 Zn 0.25000 0.61708 0.79436 1.00000
  Zn2 Zn 0.75000 0.38292 0.20564 1.00000
  H1 H 0.25000 0.73041 0.45641 1.00000
  H2 H 0.75000 0.26959 0.54359 1.00000
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