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Ce2Ho(ErAs2)3

Alexandria ALEX

Alex-ID: agm040146581 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Ho(ErAs2)3
Alex-ID
agm040146581
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.57
ų
Cell a
7.1548
Å
Cell b
7.1548
Å
Cell c
7.1447
Å
α angle
80.39
°
β angle
99.61
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Ho(ErAs2)3
Ce
2.00 · 16.7%
Ho
1.00 · 8.3%
Er
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-1.4886
eV/atom
Corrected total energy
-75.8950
eV
Raw total energy
-75.8950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
11.7668
Total magnetisation
1.1872
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

HoEr3As4 CeAs

Computed at

2025-01-02 04:16:20

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: agm040146581).

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 agm040146581
data_agm040146581
_cell_length_a     7.15479
_cell_length_b     7.15479
_cell_length_c     7.14472
_cell_angle_alpha  80.38638
_cell_angle_beta   99.61362
_cell_angle_gamma  60.00459
_cell_volume       298.57086
_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 0.33357 0.33357 0.50000 1.00000
  Ce2 Ce 0.66643 0.66643 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.16743 0.16743 0.00000 1.00000
  Er2 Er 0.83257 0.83257 0.00000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  As1 As 0.41568 0.91544 0.75403 1.00000
  As2 As 0.24566 0.75434 0.24437 1.00000
  As3 As 0.58432 0.08456 0.24597 1.00000
  As4 As 0.08456 0.58432 0.75403 1.00000
  As5 As 0.75434 0.24566 0.75563 1.00000
  As6 As 0.91544 0.41568 0.24597 1.00000
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