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Tb3Cu4(As2O)2

Alexandria ALEX

Alex-ID: agm008632550 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb3Cu4(As2O)2
Alex-ID
agm008632550
Elements
4
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
219.83
ų
Cell a
14.3383
Å
Cell b
14.3383
Å
Cell c
14.3383
Å
α angle
164.15
°
β angle
164.15
°
γ angle
22.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Cu4(As2O)2
Tb
3.00 · 23.1%
Cu
4.00 · 30.8%
As
4.00 · 30.8%
O
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
-1.3906
eV/atom
Corrected total energy
-77.1295
eV
Raw total energy
-75.7250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4D4_3_spg139

Decomposition

TbCuAs2 Tb2O3 As Cu

Computed at

2024-05-12 16:57:11.140701

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: agm008632550).

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 agm008632550
data_agm008632550
_cell_length_a     14.33831
_cell_length_b     14.33831
_cell_length_c     14.33831
_cell_angle_alpha  164.15050
_cell_angle_beta   164.15050
_cell_angle_gamma  22.48723
_cell_volume       219.83262
_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 0.71041 0.71041 0.00000 1.00000
  Tb2 Tb 0.28959 0.28959 0.00000 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.39974 0.89974 0.50000 1.00000
  Cu2 Cu 0.60026 0.10026 0.50000 1.00000
  Cu3 Cu 0.89974 0.39974 0.50000 1.00000
  Cu4 Cu 0.10026 0.60026 0.50000 1.00000
  As1 As 0.54632 0.54632 0.00000 1.00000
  As2 As 0.45368 0.45368 0.00000 1.00000
  As3 As 0.84934 0.84934 0.00000 1.00000
  As4 As 0.15066 0.15066 0.00000 1.00000
  O1 O 0.25000 0.75000 0.50000 1.00000
  O2 O 0.75000 0.25000 0.50000 1.00000
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