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Ac3Tb5Rh

Alexandria ALEX

Alex-ID: agm072344762 · Space group: Fmm2 (#42)

Basic Information

Formula
Ac3Tb5Rh
Alex-ID
agm072344762
Elements
3
Sites
9
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
313.72
ų
Cell a
8.5635
Å
Cell b
8.5635
Å
Cell c
6.5744
Å
α angle
74.92
°
β angle
74.92
°
γ angle
126.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Tb5Rh
Ac
3.00 · 33.3%
Tb
5.00 · 55.6%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0875
eV/atom
Formation energy
-0.1407
eV/atom
Corrected total energy
-44.1047
eV
Raw total energy
-44.1047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1069_spg12

Decomposition

Tb3Rh Ac Tb

Computed at

2024-09-24 19:21:58.396141

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: agm072344762).

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 agm072344762
data_agm072344762
_cell_length_a     8.56346
_cell_length_b     8.56346
_cell_length_c     6.57442
_cell_angle_alpha  74.91873
_cell_angle_beta   74.91873
_cell_angle_gamma  126.86749
_cell_volume       313.71573
_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
  Ac1 Ac 0.20524 0.20524 0.47389 1.00000
  Ac2 Ac 0.45981 0.93949 0.49378 1.00000
  Ac3 Ac 0.93949 0.45981 0.49378 1.00000
  Tb1 Tb 0.67426 0.67426 0.53579 1.00000
  Tb2 Tb 0.56358 0.81987 0.99690 1.00000
  Tb3 Tb 0.33232 0.07337 0.99502 1.00000
  Tb4 Tb 0.81987 0.56358 0.99690 1.00000
  Tb5 Tb 0.07337 0.33232 0.99502 1.00000
  Rh1 Rh 0.93706 0.93706 0.01977 1.00000
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