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TbY2ErAs4

Alexandria ALEX

Alex-ID: agm017287567 · Space group: I-4m2 (#119)

Basic Information

Formula
TbY2ErAs4
Alex-ID
agm017287567
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
197.43
ų
Cell a
7.1330
Å
Cell b
7.1330
Å
Cell c
7.1330
Å
α angle
131.83
°
β angle
131.83
°
γ angle
70.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY2ErAs4
Tb
1.00 · 12.5%
Y
2.00 · 25.0%
Er
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-1.5427
eV/atom
Corrected total energy
-53.0612
eV
Raw total energy
-53.0612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

TbY3As4 YEr3As4 Tb3YAs4

Computed at

2025-02-04 07:19:30

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: agm017287567).

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 agm017287567
data_agm017287567
_cell_length_a     7.13300
_cell_length_b     7.13300
_cell_length_c     7.13300
_cell_angle_alpha  131.83158
_cell_angle_beta   131.83158
_cell_angle_gamma  70.49516
_cell_volume       197.42847
_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
  Tb1 Tb 0.75000 0.25000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.25000 0.75000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  As1 As 0.24870 0.24870 0.00000 1.00000
  As2 As 0.75130 0.75130 0.00000 1.00000
  As3 As 0.00019 0.50019 0.50000 1.00000
  As4 As 0.49981 0.99981 0.50000 1.00000
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