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TmSc(H4Pd)2

Alexandria ALEX

Alex-ID: agm007387260 · Space group: C2/m (#12)

Basic Information

Formula
TmSc(H4Pd)2
Alex-ID
agm007387260
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
109.29
ų
Cell a
4.3884
Å
Cell b
5.2182
Å
Cell c
5.7529
Å
α angle
73.65
°
β angle
67.77
°
γ angle
64.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmSc(H4Pd)2
Tm
1.00 · 8.3%
Sc
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1379
eV/atom
Formation energy
-0.3813
eV/atom
Corrected total energy
-51.6827
eV
Raw total energy
-51.6827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1266
eV
DOS at Fermi level
2.8205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_282_spg2

Decomposition

Sc(HPd)4 H4Pd ScH3 TmH3

Computed at

2025-05-27 08:41:07

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: agm007387260).

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 agm007387260
data_agm007387260
_cell_length_a     4.38836
_cell_length_b     5.21819
_cell_length_c     5.75286
_cell_angle_alpha  73.65320
_cell_angle_beta   67.77377
_cell_angle_gamma  64.91171
_cell_volume       109.28551
_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
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  H1 H 0.96296 0.69430 0.38296 1.00000
  H2 H 0.05901 0.66044 0.80273 1.00000
  H3 H 0.03704 0.30570 0.61704 1.00000
  H4 H 0.48188 0.66002 0.80363 1.00000
  H5 H 0.51812 0.33998 0.19637 1.00000
  H6 H 0.51813 0.14617 0.81772 1.00000
  H7 H 0.48187 0.85383 0.18228 1.00000
  H8 H 0.94099 0.33956 0.19727 1.00000
  Pd1 Pd 0.74673 0.87244 0.63407 1.00000
  Pd2 Pd 0.25327 0.12756 0.36593 1.00000
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