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TmPu3Rh4

Alexandria ALEX

Alex-ID: agm048470107 · Space group: Amm2 (#38)

Basic Information

Formula
TmPu3Rh4
Alex-ID
agm048470107
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
165.98
ų
Cell a
7.0458
Å
Cell b
7.0458
Å
Cell c
6.7884
Å
α angle
90.00
°
β angle
90.00
°
γ angle
150.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPu3Rh4
Tm
1.00 · 12.5%
Pu
3.00 · 37.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0831
eV/atom
Formation energy
-0.5060
eV/atom
Corrected total energy
-80.9211
eV
Raw total energy
-80.9211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
30.8736
Total magnetisation
4.8502
μB

Additional Information

Prototype ID

AB3C4_1274_spg2

Decomposition

PuRh TmRh

Computed at

2024-11-08 20:42:21.806679

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: agm048470107).

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 agm048470107
data_agm048470107
_cell_length_a     7.04579
_cell_length_b     7.04579
_cell_length_c     6.78842
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  150.49302
_cell_volume       165.98172
_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 0.38228 0.61772 0.50000 1.00000
  Pu1 Pu 0.64363 0.35637 0.50000 1.00000
  Pu2 Pu 0.17679 0.82321 0.00000 1.00000
  Pu3 Pu 0.43840 0.56160 0.00000 1.00000
  Rh1 Rh 0.01953 0.98047 0.71809 1.00000
  Rh2 Rh 0.79691 0.20309 0.22073 1.00000
  Rh3 Rh 0.79691 0.20309 0.77927 1.00000
  Rh4 Rh 0.01953 0.98047 0.28191 1.00000
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