TmCu(H2Pd)2

Alexandria ALEX

Alex-ID: agm007490447 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula

TmCu(H2Pd)2

Alex-ID

agm007490447

Elements

Sites

Space group

I-4 (#82)

Crystal system

tetragonal

Volume

79.61

Å³

Cell a

4.7459

Cell b

4.7459

Cell c

5.0429

α angle

57.89

β angle

57.89

γ angle

82.56

Composition

Element Composition (atomic fraction)

Composition Info

Formula

TmCu(H2Pd)2

1.00 · 12.5%

4.00 · 50.0%

2.00 · 25.0%

Energy & Stability

Energy above hull

0.0650

eV/atom

Formation energy

-0.3968

eV/atom

Corrected total energy

-35.1508

Raw total energy

-35.1508

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.3722

DOS at Fermi level

0.7010

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC2D4_34_spg82

Decomposition

TmH3 CuH4 Tm(HPd)4 Cu

Computed at

2024-03-15 17:32:22.065983

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: agm007490447).

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 agm007490447
data_agm007490447
_cell_length_a     4.74590
_cell_length_b     4.74590
_cell_length_c     5.04289
_cell_angle_alpha  57.88867
_cell_angle_beta   57.88867
_cell_angle_gamma  82.56344
_cell_volume       79.61149
_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 0.01403 0.98597 0.00000 1.00000
  Cu1 Cu 0.26364 0.73636 0.50000 1.00000
  H1 H 0.90309 0.48627 0.99688 1.00000
  H2 H 0.51147 0.87215 0.61315 1.00000
  H3 H 0.12785 0.48853 0.38685 1.00000
  H4 H 0.51373 0.09691 0.00312 1.00000
  Pd1 Pd 0.51400 0.48600 0.00000 1.00000
  Pd2 Pd 0.76406 0.23594 0.50000 1.00000

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