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CsTmP2Pd5

Alexandria ALEX

Alex-ID: agm065315418 · Space group: P4/mmm (#123)

Basic Information

Formula
CsTmP2Pd5
Alex-ID
agm065315418
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
188.85
ų
Cell a
4.1141
Å
Cell b
4.1141
Å
Cell c
11.1573
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTmP2Pd5
Cs
1.00 · 11.1%
Tm
1.00 · 11.1%
P
2.00 · 22.2%
Pd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-0.7294
eV/atom
Corrected total energy
-48.6764
eV
Raw total energy
-48.6764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_28_spg123

Decomposition

TmPPd TmPPd5 Cs2P2Pd

Computed at

2025-01-29 04:59:35

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: agm065315418).

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 agm065315418
data_agm065315418
_cell_length_a     4.11414
_cell_length_b     4.11414
_cell_length_c     11.15728
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       188.84940
_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
  Cs1 Cs 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  P1 P 0.00000 0.00000 0.20922 1.00000
  P2 P 0.00000 0.00000 0.79078 1.00000
  Pd1 Pd 0.50000 0.00000 0.31323 1.00000
  Pd2 Pd 0.00000 0.50000 0.31323 1.00000
  Pd3 Pd 0.50000 0.00000 0.68677 1.00000
  Pd4 Pd 0.00000 0.50000 0.68677 1.00000
  Pd5 Pd 0.00000 0.00000 0.50000 1.00000
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