Navigation

HEAS Data Platform · Materials Science Database

CeZnSiH

Alexandria ALEX

Alex-ID: agm007604791 · Space group: Pnma (#62)

Basic Information

Formula
CeZnSiH
Alex-ID
agm007604791
Elements
4
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
254.23
ų
Cell a
4.1496
Å
Cell b
7.2535
Å
Cell c
8.4464
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeZnSiH
Ce
4.00 · 25.0%
Zn
4.00 · 25.0%
Si
4.00 · 25.0%
H
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-0.5334
eV/atom
Corrected total energy
-72.0343
eV
Raw total energy
-72.0343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
21.1030
Total magnetisation
3.1701
μB

Additional Information

Prototype ID

ABCD_1435_spg62

Decomposition

CeZnSiH

Computed at

2024-04-22 11:42:04.761719

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: agm007604791).

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 agm007604791
data_agm007604791
_cell_length_a     4.14963
_cell_length_b     7.25348
_cell_length_c     8.44644
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.23159
_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 0.73481 0.99881 1.00000
  Ce2 Ce 0.25000 0.26519 0.00119 1.00000
  Ce3 Ce 0.25000 0.23481 0.50119 1.00000
  Ce4 Ce 0.75000 0.76519 0.49881 1.00000
  Zn1 Zn 0.75000 0.08665 0.24184 1.00000
  Zn2 Zn 0.25000 0.91335 0.75816 1.00000
  Zn3 Zn 0.25000 0.58665 0.25816 1.00000
  Zn4 Zn 0.75000 0.41335 0.74184 1.00000
  Si1 Si 0.75000 0.41928 0.27861 1.00000
  Si2 Si 0.25000 0.58072 0.72139 1.00000
  Si3 Si 0.25000 0.91928 0.22139 1.00000
  Si4 Si 0.75000 0.08072 0.77861 1.00000
  H1 H 0.25000 0.91985 0.53445 1.00000
  H2 H 0.75000 0.08015 0.46555 1.00000
  H3 H 0.75000 0.41985 0.96555 1.00000
  H4 H 0.25000 0.58015 0.03445 1.00000
Get direct link