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Ce2Ho(TeN)2

Alexandria ALEX

Alex-ID: agm022431607 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Ho(TeN)2
Alex-ID
agm022431607
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.36
ų
Cell a
6.5947
Å
Cell b
6.5947
Å
Cell c
7.7417
Å
α angle
59.06
°
β angle
59.06
°
γ angle
35.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Ho(TeN)2
Ce
2.00 · 28.6%
Ho
1.00 · 14.3%
Te
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6791
eV/atom
Corrected total energy
-50.3884
eV
Raw total energy
-50.3884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
9.0072
Total magnetisation
1.0437
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

Ce2Ho(TeN)2

Computed at

2024-09-30 16:07:29.337677

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: agm022431607).

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 agm022431607
data_agm022431607
_cell_length_a     6.59468
_cell_length_b     6.59468
_cell_length_c     7.74170
_cell_angle_alpha  59.05622
_cell_angle_beta   59.05622
_cell_angle_gamma  35.70670
_cell_volume       165.36180
_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 0.19652 0.19652 0.72193 1.00000
  Ce2 Ce 0.80348 0.80348 0.27807 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.57062 0.57062 0.15841 1.00000
  Te2 Te 0.42938 0.42938 0.84159 1.00000
  N1 N 0.20383 0.20383 0.42293 1.00000
  N2 N 0.79617 0.79617 0.57707 1.00000
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