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HEAS Data Platform · Materials Science Database

Tb5Sc3(Cu4P3)4

Alexandria ALEX

Alex-ID: agm017696964 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Tb5Sc3(Cu4P3)4
Alex-ID
agm017696964
Elements
4
Sites
36
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
543.50
ų
Cell a
12.8040
Å
Cell b
12.8040
Å
Cell c
3.8281
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Sc3(Cu4P3)4
Tb
5.00 · 13.9%
Sc
3.00 · 8.3%
Cu
16.00 · 44.4%
P
12.00 · 33.3%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-0.7214
eV/atom
Corrected total energy
-199.6024
eV
Raw total energy
-199.6024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9280
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12D16_0_spg189

Decomposition

Tb(Cu2P)2 TbP ScP

Computed at

2024-11-08 16:29:17.202468

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: agm017696964).

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 agm017696964
data_agm017696964
_cell_length_a     12.80399
_cell_length_b     12.80399
_cell_length_c     3.82809
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       543.50462
_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 0.00000 0.82341 0.00000 1.00000
  Tb2 Tb 0.17659 0.17659 0.00000 1.00000
  Tb3 Tb 0.82341 0.00000 0.00000 1.00000
  Tb4 Tb 0.33333 0.66667 0.50000 1.00000
  Tb5 Tb 0.66667 0.33333 0.50000 1.00000
  Sc1 Sc 0.00000 0.44929 0.50000 1.00000
  Sc2 Sc 0.55071 0.55071 0.50000 1.00000
  Sc3 Sc 0.44929 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.28080 0.00000 1.00000
  Cu2 Cu 0.71920 0.71920 0.00000 1.00000
  Cu3 Cu 0.28080 0.00000 0.00000 1.00000
  Cu4 Cu 0.19689 0.82127 0.50000 1.00000
  Cu5 Cu 0.17873 0.37562 0.50000 1.00000
  Cu6 Cu 0.62438 0.80311 0.50000 1.00000
  Cu7 Cu 0.82127 0.19689 0.50000 1.00000
  Cu8 Cu 0.37562 0.17873 0.50000 1.00000
  Cu9 Cu 0.80311 0.62438 0.50000 1.00000
  Cu10 Cu 0.12493 0.65402 0.00000 1.00000
  Cu11 Cu 0.34598 0.47090 0.00000 1.00000
  Cu12 Cu 0.52910 0.87507 0.00000 1.00000
  Cu13 Cu 0.65402 0.12493 0.00000 1.00000
  Cu14 Cu 0.47090 0.34598 0.00000 1.00000
  Cu15 Cu 0.87507 0.52910 0.00000 1.00000
  Cu16 Cu 0.00000 0.00000 0.50000 1.00000
  P1 P 0.00000 0.17639 0.50000 1.00000
  P2 P 0.82361 0.82361 0.50000 1.00000
  P3 P 0.17639 0.00000 0.50000 1.00000
  P4 P 0.32401 0.83319 0.00000 1.00000
  P5 P 0.16681 0.49082 0.00000 1.00000
  P6 P 0.50918 0.67599 0.00000 1.00000
  P7 P 0.83319 0.32401 0.00000 1.00000
  P8 P 0.49082 0.16681 0.00000 1.00000
  P9 P 0.67599 0.50918 0.00000 1.00000
  P10 P 0.00000 0.64836 0.50000 1.00000
  P11 P 0.35164 0.35164 0.50000 1.00000
  P12 P 0.64836 0.00000 0.50000 1.00000
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