Navigation

HEAS Data Platform · Materials Science Database

TbPmSmTh2

Alexandria ALEX

Alex-ID: agm005000401 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
TbPmSmTh2
Alex-ID
agm005000401
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
354.04
ų
Cell a
6.7076
Å
Cell b
6.7049
Å
Cell c
8.5562
Å
α angle
113.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPmSmTh2
Tb
2.00 · 20.0%
Pm
2.00 · 20.0%
Sm
2.00 · 20.0%
Th
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3973
eV/atom
Formation energy
0.3900
eV/atom
Corrected total energy
-54.0026
eV
Raw total energy
-54.0026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
15.4775
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD2_1542_spg63

Decomposition

Tb2Th3 PmSm2 Pm SmTh4

Computed at

2022-07-05 00:27:22.417383

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: agm005000401).

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 agm005000401
data_agm005000401
_cell_length_a     6.70756
_cell_length_b     6.70487
_cell_length_c     8.55622
_cell_angle_alpha  113.06736
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       354.03507
_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 0.65139 0.30279 1.00000
  Tb2 Tb 0.75000 0.34861 0.69721 1.00000
  Pm1 Pm 0.25000 0.84827 0.69653 1.00000
  Pm2 Pm 0.75000 0.15173 0.30347 1.00000
  Sm1 Sm 0.75000 0.74420 0.48839 1.00000
  Sm2 Sm 0.25000 0.25580 0.51161 1.00000
  Th1 Th 0.50000 0.25171 1.00000 1.00000
  Th2 Th 0.00000 0.74829 0.00000 1.00000
  Th3 Th 0.50000 0.74829 0.00000 1.00000
  Th4 Th 0.00000 0.25171 1.00000 1.00000
Get direct link