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Ce3Ho2N4

Alexandria ALEX

Alex-ID: agm005690779 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Ho2N4
Alex-ID
agm005690779
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.84
ų
Cell a
3.5288
Å
Cell b
6.1879
Å
Cell c
7.8744
Å
α angle
76.31
°
β angle
77.05
°
γ angle
73.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Ho2N4
Ce
3.00 · 33.3%
Ho
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0700
eV/atom
Formation energy
-1.5388
eV/atom
Corrected total energy
-72.6175
eV
Raw total energy
-72.6175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
9.7799
Total magnetisation
1.0533
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

CeHo5N6 Ce CeN

Computed at

2023-06-27 19:04:05.878008

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: agm005690779).

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 agm005690779
data_agm005690779
_cell_length_a     3.52877
_cell_length_b     6.18791
_cell_length_c     7.87436
_cell_angle_alpha  76.30832
_cell_angle_beta   77.05199
_cell_angle_gamma  73.43313
_cell_volume       157.84184
_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
  Ce2 Ce 0.20324 0.39964 0.19387 1.00000
  Ce3 Ce 0.79676 0.60036 0.80613 1.00000
  Ho1 Ho 0.60881 0.17151 0.61087 1.00000
  Ho2 Ho 0.39119 0.82849 0.38913 1.00000
  N1 N 0.79838 0.09180 0.31144 1.00000
  N2 N 0.20162 0.90820 0.68856 1.00000
  N3 N 0.40136 0.30113 0.89615 1.00000
  N4 N 0.59864 0.69887 0.10385 1.00000
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