Tm5(In2Pd)2

Alexandria ALEX

Alex-ID: agm005266876 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Tm5(In2Pd)2

Alex-ID

agm005266876

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

522.48

Å³

Cell a

3.6086

Cell b

8.0103

Cell c

18.0752

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tm5(In2Pd)2

10.00 · 45.5%

8.00 · 36.4%

4.00 · 18.2%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.6776

eV/atom

Corrected total energy

-102.5518

Raw total energy

-102.5518

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

12.0036

Total magnetisation

-0.0002

μB

Additional Information

Prototype ID

A2B4C5_764_spg55

Decomposition

Tm5(In2Pd)2

Computed at

2023-05-09 07:28:55.377358

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: agm005266876).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005266876
data_agm005266876
_cell_length_a     3.60861
_cell_length_b     8.01032
_cell_length_c     18.07524
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       522.48477
_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 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Tm3 Tm 0.00000 0.74451 0.28084 1.00000
  Tm4 Tm 0.00000 0.25549 0.71916 1.00000
  Tm5 Tm 0.00000 0.75549 0.78084 1.00000
  Tm6 Tm 0.00000 0.24451 0.21916 1.00000
  Tm7 Tm 0.00000 0.61741 0.08347 1.00000
  Tm8 Tm 0.00000 0.38259 0.91653 1.00000
  Tm9 Tm 0.00000 0.88259 0.58347 1.00000
  Tm10 Tm 0.00000 0.11741 0.41653 1.00000
  In1 In 0.50000 0.70873 0.93283 1.00000
  In2 In 0.50000 0.29127 0.06717 1.00000
  In3 In 0.50000 0.79127 0.43283 1.00000
  In4 In 0.50000 0.20873 0.56717 1.00000
  In5 In 0.50000 0.57694 0.64891 1.00000
  In6 In 0.50000 0.42306 0.35109 1.00000
  In7 In 0.50000 0.92306 0.14891 1.00000
  In8 In 0.50000 0.07694 0.85109 1.00000
  Pd1 Pd 0.50000 0.52913 0.19596 1.00000
  Pd2 Pd 0.50000 0.47087 0.80404 1.00000
  Pd3 Pd 0.50000 0.97087 0.69596 1.00000
  Pd4 Pd 0.50000 0.02913 0.30404 1.00000

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