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Tm3As2Rh7

Alexandria ALEX

Alex-ID: agm005632142 · Space group: Cmmm (#65)

Basic Information

Formula
Tm3As2Rh7
Alex-ID
agm005632142
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
224.33
ų
Cell a
3.9486
Å
Cell b
4.0854
Å
Cell c
14.0555
Å
α angle
98.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3As2Rh7
Tm
3.00 · 25.0%
As
2.00 · 16.7%
Rh
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1955
eV/atom
Formation energy
-0.6338
eV/atom
Corrected total energy
-81.7797
eV
Raw total energy
-81.7797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.1203
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_112_spg65

Decomposition

TmRh3 Tm3As4Rh7 TmRh2

Computed at

2023-06-13 04:25:07.303925

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: agm005632142).

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 agm005632142
data_agm005632142
_cell_length_a     3.94857
_cell_length_b     4.08537
_cell_length_c     14.05549
_cell_angle_alpha  98.35732
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.32659
_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 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.50000 0.70299 0.40598 1.00000
  Tm3 Tm 0.50000 0.29701 0.59402 1.00000
  As1 As 0.00000 0.91469 0.82937 1.00000
  As2 As 0.00000 0.08531 0.17063 1.00000
  Rh1 Rh 0.00000 0.36838 0.73675 1.00000
  Rh2 Rh 0.00000 0.78898 0.57797 1.00000
  Rh3 Rh 0.00000 0.00000 0.00000 1.00000
  Rh4 Rh 0.00000 0.63162 0.26325 1.00000
  Rh5 Rh 0.50000 0.13392 0.26785 1.00000
  Rh6 Rh 0.50000 0.86608 0.73215 1.00000
  Rh7 Rh 0.00000 0.21102 0.42203 1.00000
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