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Tm3Mg2AlRh3

Alexandria ALEX

Alex-ID: agm034802942 · Space group: Amm2 (#38)

Basic Information

Formula
Tm3Mg2AlRh3
Alex-ID
agm034802942
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
177.94
ų
Cell a
7.2034
Å
Cell b
3.9651
Å
Cell c
7.1888
Å
α angle
90.00
°
β angle
119.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Mg2AlRh3
Tm
3.00 · 33.3%
Mg
2.00 · 22.2%
Al
1.00 · 11.1%
Rh
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-0.7698
eV/atom
Corrected total energy
-49.3314
eV
Raw total energy
-49.3314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4492
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

TmMgRh TmAlRh

Computed at

2025-02-07 09:17:13

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: agm034802942).

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 agm034802942
data_agm034802942
_cell_length_a     7.20344
_cell_length_b     3.96513
_cell_length_c     7.18879
_cell_angle_alpha  90.00000
_cell_angle_beta   119.93506
_cell_angle_gamma  90.00000
_cell_volume       177.93743
_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 0.50000 0.42262 1.00000
  Tm2 Tm 0.40184 0.50000 0.99297 1.00000
  Tm3 Tm 0.59816 0.50000 0.59113 1.00000
  Mg1 Mg 0.75571 0.00000 0.00192 1.00000
  Mg2 Mg 0.24429 0.00000 0.24621 1.00000
  Al1 Al 1.00000 0.00000 0.75197 1.00000
  Rh1 Rh 0.67582 0.00000 0.34702 1.00000
  Rh2 Rh 0.32418 0.00000 0.67121 1.00000
  Rh3 Rh 0.00000 0.50000 0.97506 1.00000
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