Navigation

HEAS Data Platform · Materials Science Database

Ca2Y2TmPd2

Alexandria ALEX

Alex-ID: agm017352759 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Y2TmPd2
Alex-ID
agm017352759
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.01
ų
Cell a
6.4508
Å
Cell b
6.4508
Å
Cell c
9.2988
Å
α angle
65.78
°
β angle
114.22
°
γ angle
145.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Y2TmPd2
Ca
2.00 · 28.6%
Y
2.00 · 28.6%
Tm
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-0.4982
eV/atom
Corrected total energy
-35.2748
eV
Raw total energy
-35.2748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5496
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_491_spg2

Decomposition

Y3Pd YPd Ca TmPd

Computed at

2025-06-07 17:54:07

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: agm017352759).

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 agm017352759
data_agm017352759
_cell_length_a     6.45085
_cell_length_b     6.45085
_cell_length_c     9.29878
_cell_angle_alpha  65.78109
_cell_angle_beta   114.21891
_cell_angle_gamma  145.88977
_cell_volume       196.00637
_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 0.11532 0.88468 0.43145 1.00000
  Ca2 Ca 0.88468 0.11532 0.56855 1.00000
  Y1 Y 0.33075 0.66925 0.17435 1.00000
  Y2 Y 0.66925 0.33075 0.82565 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.66852 0.33148 0.20858 1.00000
  Pd2 Pd 0.33148 0.66852 0.79142 1.00000
Get direct link