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CeAsHIr

Alexandria ALEX

Alex-ID: agm005191887 · Space group: P6_3mc (#186)

Basic Information

Formula
CeAsHIr
Alex-ID
agm005191887
Elements
4
Sites
8
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
138.91
ų
Cell a
4.1242
Å
Cell b
4.1242
Å
Cell c
9.4299
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAsHIr
Ce
2.00 · 25.0%
As
2.00 · 25.0%
H
2.00 · 25.0%
Ir
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2087
eV/atom
Formation energy
-0.7135
eV/atom
Corrected total energy
-51.0763
eV
Raw total energy
-51.0763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.1786
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABCD_4_spg186

Decomposition

CeAsHIr

Computed at

2022-07-10 12:25:53.579589

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: agm005191887).

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 agm005191887
data_agm005191887
_cell_length_a     4.12423
_cell_length_b     4.12423
_cell_length_c     9.42989
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       138.90650
_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 0.66667 0.33333 0.73513 1.00000
  Ce2 Ce 0.33333 0.66667 0.23513 1.00000
  As1 As 0.33333 0.66667 0.92107 1.00000
  As2 As 0.66667 0.33333 0.42107 1.00000
  H1 H 0.00000 0.00000 0.16858 1.00000
  H2 H 0.00000 0.00000 0.66858 1.00000
  Ir1 Ir 0.00000 0.00000 0.48753 1.00000
  Ir2 Ir 0.00000 0.00000 0.98753 1.00000
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