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TbY(ErAs2)2

Alexandria ALEX

Alex-ID: agm090250909 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
TbY(ErAs2)2
Alex-ID
agm090250909
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
195.97
ų
Cell a
7.1130
Å
Cell b
7.1130
Å
Cell c
4.1081
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY(ErAs2)2
Tb
1.00 · 12.5%
Y
1.00 · 12.5%
Er
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-1.5331
eV/atom
Corrected total energy
-51.0839
eV
Raw total energy
-51.0839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
1.0148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_305_spg10

Decomposition

YEr3As4 Tb3YAs4

Computed at

2025-06-30 15:06:47

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: agm090250909).

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 agm090250909
data_agm090250909
_cell_length_a     7.11299
_cell_length_b     7.11299
_cell_length_c     4.10810
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.46285
_cell_volume       195.97070
_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 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  As1 As 0.75016 0.24984 0.50000 1.00000
  As2 As 0.24984 0.75016 0.50000 1.00000
  As3 As 0.24955 0.24955 0.00000 1.00000
  As4 As 0.75045 0.75045 0.00000 1.00000
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