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CeHo2TmRu4

Alexandria ALEX

Alex-ID: agm050795507 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
CeHo2TmRu4
Alex-ID
agm050795507
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
156.15
ų
Cell a
5.8810
Å
Cell b
5.8810
Å
Cell c
4.7878
Å
α angle
89.96
°
β angle
89.96
°
γ angle
109.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHo2TmRu4
Ce
1.00 · 12.5%
Ho
2.00 · 25.0%
Tm
1.00 · 12.5%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-0.4168
eV/atom
Corrected total energy
-60.0004
eV
Raw total energy
-60.0004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_37_spg42

Decomposition

CeHo2TmRu4

Computed at

2024-10-02 02:20:21.672666

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: agm050795507).

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 agm050795507
data_agm050795507
_cell_length_a     5.88103
_cell_length_b     5.88103
_cell_length_c     4.78779
_cell_angle_alpha  89.95928
_cell_angle_beta   89.95928
_cell_angle_gamma  109.44173
_cell_volume       156.15070
_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 0.50000 1.00000
  Ho1 Ho 0.24351 0.75649 0.00000 1.00000
  Ho2 Ho 0.75649 0.24351 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.50000 0.00000 0.50000 1.00000
  Ru3 Ru 0.73883 0.73883 0.00018 1.00000
  Ru4 Ru 0.26117 0.26117 0.99982 1.00000
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