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TmIn2P2Pd7

Alexandria ALEX

Alex-ID: agm004593786 · Space group: C2/m (#12)

Basic Information

Formula
TmIn2P2Pd7
Alex-ID
agm004593786
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.02
ų
Cell a
4.0178
Å
Cell b
4.0178
Å
Cell c
13.7403
Å
α angle
81.59
°
β angle
81.59
°
γ angle
89.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmIn2P2Pd7
Tm
1.00 · 8.3%
In
2.00 · 16.7%
P
2.00 · 16.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1699
eV/atom
Formation energy
-0.5489
eV/atom
Corrected total energy
-63.7671
eV
Raw total energy
-63.7671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_14_spg139

Decomposition

InPd TmPPd InPPd5

Computed at

2022-06-26 04:16:17.462393

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: agm004593786).

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 agm004593786
data_agm004593786
_cell_length_a     4.01781
_cell_length_b     4.01781
_cell_length_c     13.74028
_cell_angle_alpha  81.59084
_cell_angle_beta   81.59084
_cell_angle_gamma  89.84491
_cell_volume       217.02297
_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
  In1 In 0.89090 0.89090 0.38179 1.00000
  In2 In 0.10910 0.10910 0.61821 1.00000
  P1 P 0.62122 0.62122 0.74614 1.00000
  P2 P 0.37878 0.37878 0.25386 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.36907 0.36907 0.42390 1.00000
  Pd3 Pd 0.63093 0.63093 0.57610 1.00000
  Pd4 Pd 0.92079 0.41703 0.15927 1.00000
  Pd5 Pd 0.41703 0.92079 0.15927 1.00000
  Pd6 Pd 0.58297 0.07921 0.84073 1.00000
  Pd7 Pd 0.07921 0.58297 0.84073 1.00000
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