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CeHo2(ErP2)3

Alexandria ALEX

Alex-ID: agm040308530 · Space group: C2/m (#12)

Basic Information

Formula
CeHo2(ErP2)3
Alex-ID
agm040308530
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.60
ų
Cell a
6.9113
Å
Cell b
6.9113
Å
Cell c
6.9123
Å
α angle
80.40
°
β angle
99.60
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHo2(ErP2)3
Ce
1.00 · 8.3%
Ho
2.00 · 16.7%
Er
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5992
eV/atom
Corrected total energy
-80.4288
eV
Raw total energy
-80.4288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
5.0663
Total magnetisation
0.2720
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

CeHo2(ErP2)3

Computed at

2025-01-19 03:12:02

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: agm040308530).

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 agm040308530
data_agm040308530
_cell_length_a     6.91126
_cell_length_b     6.91126
_cell_length_c     6.91225
_cell_angle_alpha  80.40260
_cell_angle_beta   99.59740
_cell_angle_gamma  60.00976
_cell_volume       269.60048
_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 0.50000 1.00000
  Ho1 Ho 0.33338 0.33338 0.50000 1.00000
  Ho2 Ho 0.66662 0.66662 0.50000 1.00000
  Er1 Er 0.16646 0.16646 0.00000 1.00000
  Er2 Er 0.83354 0.83354 0.00000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  P1 P 0.41793 0.91595 0.75230 1.00000
  P2 P 0.25011 0.74989 0.24890 1.00000
  P3 P 0.58207 0.08405 0.24770 1.00000
  P4 P 0.08405 0.58207 0.75230 1.00000
  P5 P 0.74989 0.25011 0.75110 1.00000
  P6 P 0.91595 0.41793 0.24770 1.00000
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