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Ce2Y6Ho5

Alexandria ALEX

Alex-ID: agm005652845 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ce2Y6Ho5
Alex-ID
agm005652845
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
840.11
ų
Cell a
3.5695
Å
Cell b
11.6330
Å
Cell c
20.2320
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Y6Ho5
Ce
4.00 · 15.4%
Y
12.00 · 46.2%
Ho
10.00 · 38.5%

Energy & Stability

Energy above hull
0.1430
eV/atom
Formation energy
0.1396
eV/atom
Corrected total energy
-143.4479
eV
Raw total energy
-143.4479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
49.8903
Total magnetisation
3.5978
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

YHo8 Y5Ho Ce

Computed at

2023-06-21 11:09:07.360810

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: agm005652845).

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 agm005652845
data_agm005652845
_cell_length_a     3.56947
_cell_length_b     11.63301
_cell_length_c     20.23199
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       840.10812
_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 0.32972 0.28338 1.00000
  Ce2 Ce 0.00000 0.67028 0.71662 1.00000
  Ce3 Ce 0.00000 0.82972 0.21662 1.00000
  Ce4 Ce 0.00000 0.17028 0.78338 1.00000
  Y1 Y 0.00000 0.08141 0.36498 1.00000
  Y2 Y 0.00000 0.91859 0.63502 1.00000
  Y3 Y 0.00000 0.58141 0.13502 1.00000
  Y4 Y 0.00000 0.41859 0.86498 1.00000
  Y5 Y 0.50000 0.32248 0.13023 1.00000
  Y6 Y 0.50000 0.67752 0.86977 1.00000
  Y7 Y 0.50000 0.82248 0.36977 1.00000
  Y8 Y 0.50000 0.17752 0.63023 1.00000
  Y9 Y 0.00000 0.56052 0.42265 1.00000
  Y10 Y 0.00000 0.43948 0.57735 1.00000
  Y11 Y 0.00000 0.06052 0.07735 1.00000
  Y12 Y 0.00000 0.93948 0.92265 1.00000
  Ho1 Ho 0.50000 0.30065 0.44552 1.00000
  Ho2 Ho 0.50000 0.69935 0.55448 1.00000
  Ho3 Ho 0.50000 0.80065 0.05448 1.00000
  Ho4 Ho 0.50000 0.19935 0.94552 1.00000
  Ho5 Ho 0.50000 0.58900 0.27766 1.00000
  Ho6 Ho 0.50000 0.41100 0.72234 1.00000
  Ho7 Ho 0.50000 0.08900 0.22234 1.00000
  Ho8 Ho 0.50000 0.91100 0.77766 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.50000 0.00000 0.50000 1.00000
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