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Tm2BeRh2

Alexandria ALEX

Alex-ID: agm005963243 · Space group: Ibam (#72)

Basic Information

Formula
Tm2BeRh2
Alex-ID
agm005963243
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
187.16
ų
Cell a
5.5646
Å
Cell b
5.8946
Å
Cell c
6.9990
Å
α angle
114.90
°
β angle
113.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2BeRh2
Tm
4.00 · 40.0%
Be
2.00 · 20.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1588
eV/atom
Formation energy
-0.6520
eV/atom
Corrected total energy
-61.2639
eV
Raw total energy
-61.2639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0370
eV
DOS at Fermi level
6.2042
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_30_spg72

Decomposition

TmBe13 Be5Rh TmRh

Computed at

2023-08-03 10:35:42.306672

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: agm005963243).

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 agm005963243
data_agm005963243
_cell_length_a     5.56465
_cell_length_b     5.89463
_cell_length_c     6.99899
_cell_angle_alpha  114.90442
_cell_angle_beta   113.42399
_cell_angle_gamma  90.00000
_cell_volume       187.16370
_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 0.86932 0.69189 0.73864 1.00000
  Tm2 Tm 0.13068 0.30811 0.26136 1.00000
  Tm3 Tm 0.63068 0.95325 0.26136 1.00000
  Tm4 Tm 0.36932 0.04675 0.73864 1.00000
  Be1 Be 0.75000 0.50000 0.00000 1.00000
  Be2 Be 0.25000 0.50000 0.00000 1.00000
  Rh1 Rh 0.37494 0.56029 0.74989 1.00000
  Rh2 Rh 0.62506 0.43971 0.25011 1.00000
  Rh3 Rh 0.12506 0.81041 0.25011 1.00000
  Rh4 Rh 0.87494 0.18959 0.74989 1.00000
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