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Ce2TmBe2Rh5

Alexandria ALEX

Alex-ID: agm038024487 · Space group: P4/mbm (#127)

Basic Information

Formula
Ce2TmBe2Rh5
Alex-ID
agm038024487
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
330.24
ų
Cell a
9.8498
Å
Cell b
9.8498
Å
Cell c
3.4039
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2TmBe2Rh5
Ce
4.00 · 20.0%
Tm
2.00 · 10.0%
Be
4.00 · 20.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.7874
eV/atom
Corrected total energy
-136.8456
eV
Raw total energy
-136.8456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8864
Total magnetisation
0.9178
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

CeBe2Rh3 CeTm2Be2Rh5 CeRh

Computed at

2024-12-25 18:37:35

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: agm038024487).

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 agm038024487
data_agm038024487
_cell_length_a     9.84977
_cell_length_b     9.84977
_cell_length_c     3.40392
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       330.24076
_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 0.17541 0.67541 0.00000 1.00000
  Ce2 Ce 0.82459 0.32459 0.00000 1.00000
  Ce3 Ce 0.32459 0.17541 0.00000 1.00000
  Ce4 Ce 0.67541 0.82459 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Be1 Be 0.61847 0.11847 0.00000 1.00000
  Be2 Be 0.38153 0.88153 0.00000 1.00000
  Be3 Be 0.88153 0.61847 0.00000 1.00000
  Be4 Be 0.11847 0.38153 0.00000 1.00000
  Rh1 Rh 0.07169 0.22262 0.50000 1.00000
  Rh2 Rh 0.92831 0.77738 0.50000 1.00000
  Rh3 Rh 0.77738 0.07169 0.50000 1.00000
  Rh4 Rh 0.42831 0.72262 0.50000 1.00000
  Rh5 Rh 0.22262 0.92831 0.50000 1.00000
  Rh6 Rh 0.57169 0.27738 0.50000 1.00000
  Rh7 Rh 0.72262 0.57169 0.50000 1.00000
  Rh8 Rh 0.27738 0.42831 0.50000 1.00000
  Rh9 Rh 0.00000 0.50000 0.50000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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