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Y2Er2Th2Cd

Alexandria ALEX

Alex-ID: agm018445295 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Y2Er2Th2Cd
Alex-ID
agm018445295
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
210.83
ų
Cell a
16.6402
Å
Cell b
16.6402
Å
Cell c
16.6402
Å
α angle
167.65
°
β angle
167.65
°
γ angle
17.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Er2Th2Cd
Y
2.00 · 28.6%
Er
2.00 · 28.6%
Th
2.00 · 28.6%
Cd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-0.0856
eV/atom
Corrected total energy
-38.4190
eV
Raw total energy
-38.4190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
8.4399
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

Y2Cd Er2Th YErTh2 YCd

Computed at

2025-05-30 09:18:27

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: agm018445295).

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 agm018445295
data_agm018445295
_cell_length_a     16.64020
_cell_length_b     16.64020
_cell_length_c     16.64020
_cell_angle_alpha  167.64812
_cell_angle_beta   167.64812
_cell_angle_gamma  17.50236
_cell_volume       210.82778
_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
  Y1 Y 0.70914 0.70914 0.00000 1.00000
  Y2 Y 0.29086 0.29086 0.00000 1.00000
  Er1 Er 0.56179 0.56179 0.00000 1.00000
  Er2 Er 0.43821 0.43821 0.00000 1.00000
  Th1 Th 0.86533 0.86533 0.00000 1.00000
  Th2 Th 0.13467 0.13467 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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