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CePr4Ho7

Alexandria ALEX

Alex-ID: agm003670199 · Space group: C2/m (#12)

Basic Information

Formula
CePr4Ho7
Alex-ID
agm003670199
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
407.57
ų
Cell a
5.8944
Å
Cell b
11.8079
Å
Cell c
6.7275
Å
α angle
83.27
°
β angle
64.02
°
γ angle
75.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr4Ho7
Ce
1.00 · 8.3%
Pr
4.00 · 33.3%
Ho
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2690
eV/atom
Formation energy
0.2672
eV/atom
Corrected total energy
-53.9128
eV
Raw total energy
-53.9128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
22.8317
Total magnetisation
1.1499
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Pr2Ho7 Ce Pr

Computed at

2022-04-08 20:46:13.050811

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: agm003670199).

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 agm003670199
data_agm003670199
_cell_length_a     5.89442
_cell_length_b     11.80792
_cell_length_c     6.72746
_cell_angle_alpha  83.26910
_cell_angle_beta   64.01812
_cell_angle_gamma  75.54639
_cell_volume       407.57474
_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
  Pr1 Pr 0.63445 0.22286 0.50823 1.00000
  Pr2 Pr 0.36555 0.77714 0.49177 1.00000
  Pr3 Pr 0.77645 0.66834 0.77875 1.00000
  Pr4 Pr 0.22355 0.33166 0.22125 1.00000
  Ho1 Ho 0.79300 0.92405 0.48996 1.00000
  Ho2 Ho 0.20700 0.07595 0.51004 1.00000
  Ho3 Ho 0.07049 0.68720 0.17183 1.00000
  Ho4 Ho 0.92951 0.31280 0.82817 1.00000
  Ho5 Ho 0.36698 0.49514 0.77089 1.00000
  Ho6 Ho 0.50000 0.00000 0.00000 1.00000
  Ho7 Ho 0.63302 0.50486 0.22911 1.00000
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