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Tm3Mg2Rh

Alexandria ALEX

Alex-ID: agm005725317 · Space group: Cmmm (#65)

Basic Information

Formula
Tm3Mg2Rh
Alex-ID
agm005725317
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
285.77
ų
Cell a
4.9713
Å
Cell b
7.8767
Å
Cell c
7.6908
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Mg2Rh
Tm
6.00 · 50.0%
Mg
4.00 · 33.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.3681
eV/atom
Corrected total energy
-52.3274
eV
Raw total energy
-52.3274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
7.4417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Tm9Mg5Rh4 TmMg3 Tm4MgRh

Computed at

2023-08-22 13:41:14.065445

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: agm005725317).

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 agm005725317
data_agm005725317
_cell_length_a     4.97135
_cell_length_b     7.87673
_cell_length_c     7.69083
_cell_angle_alpha  89.99991
_cell_angle_beta   89.99971
_cell_angle_gamma  71.60466
_cell_volume       285.76856
_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 0.82523 0.34954 0.78591 1.00000
  Tm2 Tm 0.50000 1.00000 0.22732 1.00000
  Tm3 Tm 0.17477 0.65046 0.21409 1.00000
  Tm4 Tm 0.82523 0.34954 0.21409 1.00000
  Tm5 Tm 0.17477 0.65046 0.78591 1.00000
  Tm6 Tm 0.50000 0.00000 0.77268 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.33363 0.33274 0.50000 1.00000
  Mg4 Mg 0.66637 0.66726 0.50000 1.00000
  Rh1 Rh 0.34522 0.30956 1.00000 1.00000
  Rh2 Rh 0.65478 0.69044 0.00000 1.00000
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