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Tm2B2Rh5Au

Alexandria ALEX

Alex-ID: agm005138020 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Tm2B2Rh5Au
Alex-ID
agm005138020
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
293.64
ų
Cell a
3.2203
Å
Cell b
9.5491
Å
Cell c
9.5491
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2B2Rh5Au
Tm
4.00 · 20.0%
B
4.00 · 20.0%
Rh
10.00 · 50.0%
Au
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0708
eV/atom
Formation energy
-0.7239
eV/atom
Corrected total energy
-139.1422
eV
Raw total energy
-139.1422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5126
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

TmAu3 TmB4Rh BRh TmBRh3

Computed at

2022-07-14 14:07:44.929386

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: agm005138020).

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 agm005138020
data_agm005138020
_cell_length_a     3.22029
_cell_length_b     9.54905
_cell_length_c     9.54905
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       293.64038
_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
  Tm1 Tm 0.00000 0.67627 0.17627 1.00000
  Tm2 Tm 0.00000 0.32373 0.82373 1.00000
  Tm3 Tm 0.00000 0.17627 0.32373 1.00000
  Tm4 Tm 0.00000 0.82373 0.67627 1.00000
  B1 B 0.00000 0.12317 0.62317 1.00000
  B2 B 0.00000 0.87683 0.37683 1.00000
  B3 B 0.00000 0.62317 0.87683 1.00000
  B4 B 0.00000 0.37683 0.12317 1.00000
  Rh1 Rh 0.50000 0.22592 0.07106 1.00000
  Rh2 Rh 0.50000 0.77408 0.92894 1.00000
  Rh3 Rh 0.50000 0.07106 0.77408 1.00000
  Rh4 Rh 0.50000 0.72592 0.42894 1.00000
  Rh5 Rh 0.50000 0.92894 0.22592 1.00000
  Rh6 Rh 0.50000 0.27408 0.57106 1.00000
  Rh7 Rh 0.50000 0.57106 0.72592 1.00000
  Rh8 Rh 0.50000 0.42894 0.27408 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.50000 0.50000 1.00000
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