Navigation

HEAS Data Platform · Materials Science Database

Tm2PaRu3

Alexandria ALEX

Alex-ID: agm021104539 · Space group: Cmmm (#65)

Basic Information

Formula
Tm2PaRu3
Alex-ID
agm021104539
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
234.45
ų
Cell a
7.5823
Å
Cell b
7.5823
Å
Cell c
6.7432
Å
α angle
89.92
°
β angle
90.08
°
γ angle
142.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2PaRu3
Tm
4.00 · 33.3%
Pa
2.00 · 16.7%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-0.5576
eV/atom
Corrected total energy
-99.2300
eV
Raw total energy
-99.2300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
6.0678
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

Tm2PaRu3

Computed at

2024-12-29 22:19:50

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: agm021104539).

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 agm021104539
data_agm021104539
_cell_length_a     7.58235
_cell_length_b     7.58235
_cell_length_c     6.74324
_cell_angle_alpha  89.92289
_cell_angle_beta   90.07711
_cell_angle_gamma  142.78861
_cell_volume       234.45360
_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 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Tm3 Tm 0.33508 0.66492 0.99988 1.00000
  Tm4 Tm 0.66492 0.33508 0.00012 1.00000
  Pa1 Pa 0.33634 0.66366 0.49977 1.00000
  Pa2 Pa 0.66366 0.33634 0.50023 1.00000
  Ru1 Ru 0.82843 0.17157 0.73124 1.00000
  Ru2 Ru 0.50017 0.49983 0.26266 1.00000
  Ru3 Ru 0.17157 0.82843 0.26876 1.00000
  Ru4 Ru 0.82862 0.17138 0.26833 1.00000
  Ru5 Ru 0.17138 0.82862 0.73167 1.00000
  Ru6 Ru 0.49983 0.50017 0.73734 1.00000
Get direct link