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CeHo4Er2Sc

Alexandria ALEX

Alex-ID: agm004863501 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CeHo4Er2Sc
Alex-ID
agm004863501
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
239.39
ų
Cell a
4.9289
Å
Cell b
11.0219
Å
Cell c
4.9250
Å
α angle
63.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHo4Er2Sc
Ce
1.00 · 12.5%
Ho
4.00 · 50.0%
Er
2.00 · 25.0%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0571
eV/atom
Formation energy
0.0527
eV/atom
Corrected total energy
-39.2839
eV
Raw total energy
-39.2839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
12.8657
Total magnetisation
-0.8118
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Ho7Er2 HoEr5 HoErSc4 Ce

Computed at

2023-01-29 03:35:39.331112

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: agm004863501).

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 agm004863501
data_agm004863501
_cell_length_a     4.92891
_cell_length_b     11.02195
_cell_length_c     4.92495
_cell_angle_alpha  63.47250
_cell_angle_beta   90.00121
_cell_angle_gamma  90.00025
_cell_volume       239.38586
_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 0.49999 0.50000 1.00000
  Ho1 Ho 0.00001 0.74577 0.75404 1.00000
  Ho2 Ho 0.99999 0.25424 0.24596 1.00000
  Ho3 Ho 0.50000 0.74557 0.25427 1.00000
  Ho4 Ho 0.50000 0.25443 0.74573 1.00000
  Er1 Er 0.00000 0.00000 1.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 1.00000 1.00000
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