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CeHo2As3

Alexandria ALEX

Alex-ID: agm047375887 · Space group: P-3m1 (#164)

Basic Information

Formula
CeHo2As3
Alex-ID
agm047375887
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
150.38
ų
Cell a
4.1416
Å
Cell b
4.1416
Å
Cell c
10.1236
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHo2As3
Ce
1.00 · 16.7%
Ho
2.00 · 33.3%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-1.4944
eV/atom
Corrected total energy
-38.0058
eV
Raw total energy
-38.0058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
5.5120
Total magnetisation
0.6222
μB

Additional Information

Prototype ID

AB2C3_207_spg8

Decomposition

CeHo5As6 CeAs

Computed at

2024-12-30 21:09:49

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: agm047375887).

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 agm047375887
data_agm047375887
_cell_length_a     4.14161
_cell_length_b     4.14161
_cell_length_c     10.12357
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       150.38416
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.33333 0.66667 0.66111 1.00000
  Ho2 Ho 0.66667 0.33333 0.33889 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  As2 As 0.33333 0.66667 0.17192 1.00000
  As3 As 0.66667 0.33333 0.82808 1.00000
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