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Ce2Y(HoTe2)3

Alexandria ALEX

Alex-ID: agm004601577 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Y(HoTe2)3
Alex-ID
agm004601577
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.64
ų
Cell a
4.3549
Å
Cell b
8.8688
Å
Cell c
9.8514
Å
α angle
103.90
°
β angle
102.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Y(HoTe2)3
Ce
2.00 · 16.7%
Y
1.00 · 8.3%
Ho
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-1.3062
eV/atom
Corrected total energy
-66.5907
eV
Raw total energy
-66.5907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
17.0760
Total magnetisation
2.5687
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ce3HoTe4 YTe HoTe

Computed at

2022-06-30 23:57:23.279823

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: agm004601577).

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 agm004601577
data_agm004601577
_cell_length_a     4.35486
_cell_length_b     8.86882
_cell_length_c     9.85140
_cell_angle_alpha  103.89930
_cell_angle_beta   102.76937
_cell_angle_gamma  90.00000
_cell_volume       359.64254
_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 0.83226 0.66426 0.66452 1.00000
  Ce2 Ce 0.16774 0.33574 0.33548 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.83169 0.16630 0.66338 1.00000
  Ho3 Ho 0.16831 0.83370 0.33662 1.00000
  Te1 Te 0.33376 0.92506 0.66752 1.00000
  Te2 Te 0.66320 0.59081 0.32640 1.00000
  Te3 Te 0.66624 0.07494 0.33248 1.00000
  Te4 Te 0.99682 0.24982 0.99364 1.00000
  Te5 Te 0.00318 0.75018 0.00636 1.00000
  Te6 Te 0.33680 0.40919 0.67360 1.00000
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