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YEr(ThAs2)2

Alexandria ALEX

Alex-ID: agm017833733 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
YEr(ThAs2)2
Alex-ID
agm017833733
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
208.39
ų
Cell a
7.2563
Å
Cell b
7.2563
Å
Cell c
7.2563
Å
α angle
131.74
°
β angle
131.74
°
γ angle
70.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr(ThAs2)2
Y
1.00 · 12.5%
Er
1.00 · 12.5%
Th
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-1.4589
eV/atom
Corrected total energy
-56.1403
eV
Raw total energy
-56.1403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
3.6377
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_12_spg121

Decomposition

YEr2ThAs4 YTh4As5 Y3ThAs4

Computed at

2025-06-30 19:05:04

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: agm017833733).

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 agm017833733
data_agm017833733
_cell_length_a     7.25625
_cell_length_b     7.25625
_cell_length_c     7.25625
_cell_angle_alpha  131.74123
_cell_angle_beta   131.74123
_cell_angle_gamma  70.63804
_cell_volume       208.39029
_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 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.25000 0.75000 0.50000 1.00000
  Th2 Th 0.75000 0.25000 0.50000 1.00000
  As1 As 0.00000 0.50000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  As3 As 0.75145 0.75145 0.00000 1.00000
  As4 As 0.24855 0.24855 0.00000 1.00000
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