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Tb4CuAg3

Alexandria ALEX

Alex-ID: agm062500772 · Space group: Pmma (#51)

Basic Information

Formula
Tb4CuAg3
Alex-ID
agm062500772
Elements
3
Sites
16
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
378.37
ų
Cell a
5.1116
Å
Cell b
7.2444
Å
Cell c
10.2177
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4CuAg3
Tb
8.00 · 50.0%
Cu
2.00 · 12.5%
Ag
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-0.2796
eV/atom
Corrected total energy
-66.9588
eV
Raw total energy
-66.9588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
9.8474
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_2299_spg7

Decomposition

TbCu TbAg

Computed at

2025-03-11 03:49:00

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: agm062500772).

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 agm062500772
data_agm062500772
_cell_length_a     5.11157
_cell_length_b     7.24444
_cell_length_c     10.21770
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       378.36594
_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 0.25000 0.24732 0.63075 1.00000
  Tb2 Tb 0.75000 0.23830 0.87972 1.00000
  Tb3 Tb 0.75000 0.24732 0.36925 1.00000
  Tb4 Tb 0.25000 0.23830 0.12028 1.00000
  Tb5 Tb 0.75000 0.76170 0.87972 1.00000
  Tb6 Tb 0.25000 0.75268 0.63075 1.00000
  Tb7 Tb 0.25000 0.76170 0.12028 1.00000
  Tb8 Tb 0.75000 0.75268 0.36925 1.00000
  Cu1 Cu 0.25000 0.00000 0.87511 1.00000
  Cu2 Cu 0.75000 0.00000 0.12489 1.00000
  Ag1 Ag 0.25000 0.00000 0.37791 1.00000
  Ag2 Ag 0.75000 0.00000 0.62209 1.00000
  Ag3 Ag 0.75000 0.50000 0.62474 1.00000
  Ag4 Ag 0.75000 0.50000 0.12217 1.00000
  Ag5 Ag 0.25000 0.50000 0.37526 1.00000
  Ag6 Ag 0.25000 0.50000 0.87783 1.00000
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