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Tb4ErRh2

Alexandria ALEX

Alex-ID: agm017751435 · Space group: C2/m (#12)

Basic Information

Formula
Tb4ErRh2
Alex-ID
agm017751435
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.76
ų
Cell a
6.3130
Å
Cell b
6.3130
Å
Cell c
8.9145
Å
α angle
65.22
°
β angle
114.78
°
γ angle
145.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4ErRh2
Tb
4.00 · 57.1%
Er
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-0.5752
eV/atom
Corrected total energy
-41.8213
eV
Raw total energy
-41.8213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_452_spg5

Decomposition

Tb5Rh2 Tb3Rh Er7Rh3

Computed at

2025-05-22 11:46:21

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: agm017751435).

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 agm017751435
data_agm017751435
_cell_length_a     6.31304
_cell_length_b     6.31304
_cell_length_c     8.91446
_cell_angle_alpha  65.22466
_cell_angle_beta   114.77534
_cell_angle_gamma  145.06624
_cell_volume       182.76021
_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
  Tb1 Tb 0.11487 0.88513 0.92854 1.00000
  Tb2 Tb 0.88513 0.11487 0.07146 1.00000
  Tb3 Tb 0.33325 0.66675 0.69058 1.00000
  Tb4 Tb 0.66675 0.33325 0.30942 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.67641 0.32359 0.73882 1.00000
  Rh2 Rh 0.32359 0.67641 0.26118 1.00000
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