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Tb2ErAs3

Alexandria ALEX

Alex-ID: agm005654792 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tb2ErAs3
Alex-ID
agm005654792
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
148.32
ų
Cell a
9.2122
Å
Cell b
9.2122
Å
Cell c
9.2122
Å
α angle
154.16
°
β angle
154.16
°
γ angle
36.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ErAs3
Tb
2.00 · 33.3%
Er
1.00 · 16.7%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-1.5331
eV/atom
Corrected total energy
-36.9745
eV
Raw total energy
-36.9745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
0.9531
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

Tb3ErAs4 TbEr3As4

Computed at

2023-09-02 20:47:40.734012

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: agm005654792).

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 agm005654792
data_agm005654792
_cell_length_a     9.21215
_cell_length_b     9.21215
_cell_length_c     9.21215
_cell_angle_alpha  154.15895
_cell_angle_beta   154.15895
_cell_angle_gamma  36.86862
_cell_volume       148.32249
_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 0.66656 0.66656 0.00000 1.00000
  Tb2 Tb 0.33344 0.33344 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.83429 0.83429 0.00000 1.00000
  As3 As 0.16571 0.16571 0.00000 1.00000
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