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CsTcPd

Alexandria ALEX

Alex-ID: agm003149082 · Space group: C2/m (#12)

Basic Information

Formula
CsTcPd
Alex-ID
agm003149082
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.20
ų
Cell a
4.2674
Å
Cell b
12.4563
Å
Cell c
4.2653
Å
α angle
87.99
°
β angle
119.98
°
γ angle
92.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTcPd
Cs
2.00 · 33.3%
Tc
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3214
eV/atom
Formation energy
0.2760
eV/atom
Corrected total energy
-31.1744
eV
Raw total energy
-31.1744
eV

Electronic Structure

Indirect band gap
0.0233
eV
Direct band gap
0.0969
eV
DOS at Fermi level
0.0442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_143_spg164

Decomposition

Tc3Pd Cs Cs2Pd3

Computed at

2015-05-10 01:43:31

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: agm003149082).

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 agm003149082
data_agm003149082
_cell_length_a     4.26743
_cell_length_b     12.45631
_cell_length_c     4.26531
_cell_angle_alpha  87.99332
_cell_angle_beta   119.97714
_cell_angle_gamma  92.36669
_cell_volume       196.20344
_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 0.53716 0.84634 0.57050 1.00000
  Cs2 Cs 0.92195 0.44337 0.20151 1.00000
  Tc1 Tc 0.56323 0.14667 0.55213 1.00000
  Tc2 Tc 0.89626 0.14305 0.21901 1.00000
  Pd1 Pd 0.24003 0.25582 0.87941 1.00000
  Pd2 Pd 0.21945 0.03394 0.89183 1.00000
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