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CeHo3(TmP3)2

Alexandria ALEX

Alex-ID: agm030896012 · Space group: C2/m (#12)

Basic Information

Formula
CeHo3(TmP3)2
Alex-ID
agm030896012
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.29
ų
Cell a
8.9084
Å
Cell b
8.9084
Å
Cell c
7.9821
Å
α angle
77.08
°
β angle
102.92
°
γ angle
154.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHo3(TmP3)2
Ce
1.00 · 8.3%
Ho
3.00 · 25.0%
Tm
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-1.5935
eV/atom
Corrected total energy
-80.1933
eV
Raw total energy
-80.1933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.3084
Total magnetisation
0.3634
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

CeHo2(TmP2)3 CeHo5P6

Computed at

2024-12-06 02:43:15

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: agm030896012).

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 agm030896012
data_agm030896012
_cell_length_a     8.90845
_cell_length_b     8.90845
_cell_length_c     7.98211
_cell_angle_alpha  77.08093
_cell_angle_beta   102.91907
_cell_angle_gamma  154.10294
_cell_volume       269.29014
_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 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.83198 0.16802 0.66396 1.00000
  Ho3 Ho 0.16802 0.83198 0.33604 1.00000
  Tm1 Tm 0.16756 0.83244 0.83174 1.00000
  Tm2 Tm 0.83244 0.16756 0.16826 1.00000
  P1 P 0.33250 0.66750 0.91815 1.00000
  P2 P 0.33339 0.66661 0.41491 1.00000
  P3 P 0.66750 0.33250 0.08185 1.00000
  P4 P 0.99959 0.00041 0.25195 1.00000
  P5 P 0.00041 0.99959 0.74805 1.00000
  P6 P 0.66661 0.33339 0.58509 1.00000
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