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TmPa2Pd9

Alexandria ALEX

Alex-ID: agm005889652 · Space group: P4/mmm (#123)

Basic Information

Formula
TmPa2Pd9
Alex-ID
agm005889652
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
212.45
ų
Cell a
4.1421
Å
Cell b
4.1421
Å
Cell c
12.3825
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPa2Pd9
Tm
1.00 · 8.3%
Pa
2.00 · 16.7%
Pd
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-0.8180
eV/atom
Corrected total energy
-80.0205
eV
Raw total energy
-80.0205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9618
Total magnetisation
1.1827
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

TmPaPd6 PaPd3

Computed at

2023-07-24 13:01:17.058873

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: agm005889652).

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 agm005889652
data_agm005889652
_cell_length_a     4.14211
_cell_length_b     4.14211
_cell_length_c     12.38252
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.44761
_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 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.32966 1.00000
  Pa2 Pa 0.00000 0.00000 0.67034 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.33293 1.00000
  Pd3 Pd 0.50000 0.50000 0.66707 1.00000
  Pd4 Pd 0.50000 0.00000 0.16725 1.00000
  Pd5 Pd 0.50000 0.00000 0.50000 1.00000
  Pd6 Pd 0.50000 0.00000 0.83275 1.00000
  Pd7 Pd 0.00000 0.50000 0.16725 1.00000
  Pd8 Pd 0.00000 0.50000 0.50000 1.00000
  Pd9 Pd 0.00000 0.50000 0.83275 1.00000
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