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Tm(AsPd3)2

Alexandria ALEX

Alex-ID: agm005658005 · Space group: Immm (#71)

Basic Information

Formula
Tm(AsPd3)2
Alex-ID
agm005658005
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
162.78
ų
Cell a
4.2671
Å
Cell b
6.7338
Å
Cell c
6.7338
Å
α angle
65.19
°
β angle
71.56
°
γ angle
71.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(AsPd3)2
Tm
1.00 · 11.1%
As
2.00 · 22.2%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1478
eV/atom
Formation energy
-0.5044
eV/atom
Corrected total energy
-49.4672
eV
Raw total energy
-49.4672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_666_spg71

Decomposition

Tm3As4Pd7 TmAsPd5 AsPd2

Computed at

2023-07-06 11:01:41.216833

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: agm005658005).

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 agm005658005
data_agm005658005
_cell_length_a     4.26713
_cell_length_b     6.73376
_cell_length_c     6.73377
_cell_angle_alpha  65.18959
_cell_angle_beta   71.56085
_cell_angle_gamma  71.56085
_cell_volume       162.78146
_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 1.00000 0.00000 0.00000 1.00000
  As1 As 0.30129 0.69877 0.69877 1.00000
  As2 As 0.69871 0.30123 0.30123 1.00000
  Pd1 Pd 0.17368 0.12823 0.52447 1.00000
  Pd2 Pd 0.82632 0.87177 0.47553 1.00000
  Pd3 Pd 0.82632 0.47553 0.87177 1.00000
  Pd4 Pd 0.50000 0.71120 0.28880 1.00000
  Pd5 Pd 0.50000 0.28880 0.71120 1.00000
  Pd6 Pd 0.17368 0.52447 0.12823 1.00000
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