Navigation

HEAS Data Platform · Materials Science Database

CeTm3Ru4

Alexandria ALEX

Alex-ID: agm025865313 · Space group: Cmmm (#65)

Basic Information

Formula
CeTm3Ru4
Alex-ID
agm025865313
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
153.99
ų
Cell a
5.8538
Å
Cell b
5.8538
Å
Cell c
4.7652
Å
α angle
89.95
°
β angle
89.95
°
γ angle
109.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTm3Ru4
Ce
1.00 · 12.5%
Tm
3.00 · 37.5%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.4552
eV/atom
Corrected total energy
-60.0935
eV
Raw total energy
-60.0935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_153_spg12

Decomposition

CeTm3Ru4

Computed at

2024-09-21 22:00:56.101447

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: agm025865313).

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 agm025865313
data_agm025865313
_cell_length_a     5.85384
_cell_length_b     5.85384
_cell_length_c     4.76523
_cell_angle_alpha  89.94723
_cell_angle_beta   89.94723
_cell_angle_gamma  109.43483
_cell_volume       153.98760
_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
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.25661 0.74339 0.50000 1.00000
  Tm3 Tm 0.74339 0.25661 0.50000 1.00000
  Ru1 Ru 0.00000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.00000 1.00000
  Ru3 Ru 0.23916 0.23916 0.50042 1.00000
  Ru4 Ru 0.76084 0.76084 0.49958 1.00000
Get direct link