Navigation

HEAS Data Platform · Materials Science Database

Tb4(PrSm)3

Alexandria ALEX

Alex-ID: agm005689833 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Tb4(PrSm)3
Alex-ID
agm005689833
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
345.06
ų
Cell a
3.7235
Å
Cell b
9.6265
Å
Cell c
9.6265
Å
α angle
90.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4(PrSm)3
Tb
4.00 · 40.0%
Pr
3.00 · 30.0%
Sm
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1059
eV/atom
Formation energy
0.1015
eV/atom
Corrected total energy
-46.0365
eV
Raw total energy
-46.0365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0358
eV
DOS at Fermi level
9.3845
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

Tb4PrSm3 Tb4Pr3Sm PrSm4

Computed at

2023-06-29 08:56:46.306624

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: agm005689833).

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 agm005689833
data_agm005689833
_cell_length_a     3.72353
_cell_length_b     9.62654
_cell_length_c     9.62654
_cell_angle_alpha  90.12788
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       345.06003
_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 0.62421 0.37579 1.00000
  Tb2 Tb 0.00000 0.37463 0.62537 1.00000
  Tb3 Tb 0.00000 0.87777 0.87467 1.00000
  Tb4 Tb 0.00000 0.12533 0.12223 1.00000
  Pr1 Pr 0.50000 0.82599 0.17401 1.00000
  Pr2 Pr 0.50000 0.32489 0.32588 1.00000
  Pr3 Pr 0.50000 0.67412 0.67511 1.00000
  Sm1 Sm 0.00000 0.49748 0.99894 1.00000
  Sm2 Sm 0.00000 0.00106 0.50252 1.00000
  Sm3 Sm 0.50000 0.17452 0.82548 1.00000
Get direct link