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Tm4PPdSe2

Alexandria ALEX

Alex-ID: agm004859321 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Tm4PPdSe2
Alex-ID
agm004859321
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
183.86
ų
Cell a
3.9573
Å
Cell b
7.0079
Å
Cell c
6.9976
Å
α angle
71.34
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4PPdSe2
Tm
4.00 · 50.0%
P
1.00 · 12.5%
Pd
1.00 · 12.5%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0932
eV/atom
Formation energy
-1.4452
eV/atom
Corrected total energy
-47.0317
eV
Raw total energy
-47.0317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5951
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Tm3PSe2 TmPd

Computed at

2022-07-19 09:18:12.379214

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: agm004859321).

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 agm004859321
data_agm004859321
_cell_length_a     3.95734
_cell_length_b     7.00791
_cell_length_c     6.99758
_cell_angle_alpha  71.34236
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       183.86325
_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 0.73419 0.75223 1.00000
  Tm2 Tm 1.00000 0.26582 0.24776 1.00000
  Tm3 Tm 0.50000 0.73242 0.26105 1.00000
  Tm4 Tm 0.50000 0.26758 0.73895 1.00000
  P1 P 0.00000 0.49999 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 1.00000 1.00000
  Se1 Se 0.00000 0.00000 1.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
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