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Ca5Tm3(P3Pd4)4

Alexandria ALEX

Alex-ID: agm017332160 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Ca5Tm3(P3Pd4)4
Alex-ID
agm017332160
Elements
4
Sites
36
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
619.59
ų
Cell a
13.2355
Å
Cell b
13.2355
Å
Cell c
4.0840
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Tm3(P3Pd4)4
Ca
5.00 · 13.9%
Tm
3.00 · 8.3%
P
12.00 · 33.3%
Pd
16.00 · 44.4%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-0.9268
eV/atom
Corrected total energy
-204.7929
eV
Raw total energy
-204.7929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.3056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12D16_0_spg189

Decomposition

CaP2Pd3 Ca2TmP3Pd7 TmPPd Ca(PPd)2

Computed at

2024-08-24 23:44:48.362152

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: agm017332160).

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 agm017332160
data_agm017332160
_cell_length_a     13.23551
_cell_length_b     13.23551
_cell_length_c     4.08404
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       619.58720
_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
  Ca1 Ca 0.81337 0.00000 0.50000 1.00000
  Ca2 Ca 0.18663 0.18663 0.50000 1.00000
  Ca3 Ca 0.00000 0.81337 0.50000 1.00000
  Ca4 Ca 0.66667 0.33333 0.00000 1.00000
  Ca5 Ca 0.33333 0.66667 0.00000 1.00000
  Tm1 Tm 0.44330 0.00000 0.00000 1.00000
  Tm2 Tm 0.55670 0.55670 0.00000 1.00000
  Tm3 Tm 0.00000 0.44330 0.00000 1.00000
  P1 P 0.17500 0.00000 0.00000 1.00000
  P2 P 0.82500 0.82500 0.00000 1.00000
  P3 P 0.00000 0.17500 0.00000 1.00000
  P4 P 0.83147 0.30892 0.50000 1.00000
  P5 P 0.47745 0.16853 0.50000 1.00000
  P6 P 0.69108 0.52255 0.50000 1.00000
  P7 P 0.30892 0.83147 0.50000 1.00000
  P8 P 0.16853 0.47745 0.50000 1.00000
  P9 P 0.52255 0.69108 0.50000 1.00000
  P10 P 0.64670 0.00000 0.00000 1.00000
  P11 P 0.35330 0.35330 0.00000 1.00000
  P12 P 0.00000 0.64670 0.00000 1.00000
  Pd1 Pd 0.27133 0.00000 0.50000 1.00000
  Pd2 Pd 0.72867 0.72867 0.50000 1.00000
  Pd3 Pd 0.00000 0.27133 0.50000 1.00000
  Pd4 Pd 0.81366 0.19150 0.00000 1.00000
  Pd5 Pd 0.37784 0.18634 0.00000 1.00000
  Pd6 Pd 0.80850 0.62216 0.00000 1.00000
  Pd7 Pd 0.19150 0.81366 0.00000 1.00000
  Pd8 Pd 0.18634 0.37784 0.00000 1.00000
  Pd9 Pd 0.62216 0.80850 0.00000 1.00000
  Pd10 Pd 0.63945 0.12991 0.50000 1.00000
  Pd11 Pd 0.49046 0.36055 0.50000 1.00000
  Pd12 Pd 0.87009 0.50954 0.50000 1.00000
  Pd13 Pd 0.12991 0.63945 0.50000 1.00000
  Pd14 Pd 0.36055 0.49046 0.50000 1.00000
  Pd15 Pd 0.50954 0.87009 0.50000 1.00000
  Pd16 Pd 0.00000 0.00000 0.00000 1.00000
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