Navigation

HEAS Data Platform · Materials Science Database

Tb9Pm11Th4

Alexandria ALEX

Alex-ID: agm005753597 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tb9Pm11Th4
Alex-ID
agm005753597
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
814.27
ų
Cell a
3.7048
Å
Cell b
15.4381
Å
Cell c
15.4381
Å
α angle
112.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb9Pm11Th4
Tb
9.00 · 37.5%
Pm
11.00 · 45.8%
Th
4.00 · 16.7%

Energy & Stability

Energy above hull
0.1179
eV/atom
Formation energy
0.1120
eV/atom
Corrected total energy
-120.9489
eV
Raw total energy
-120.9489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
34.7174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B9C11_1_spg65

Decomposition

Tb5Pm3 Tb2Th3 Pm

Computed at

2023-07-11 05:19:39.579183

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: agm005753597).

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 agm005753597
data_agm005753597
_cell_length_a     3.70479
_cell_length_b     15.43807
_cell_length_c     15.43807
_cell_angle_alpha  112.75136
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       814.27488
_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 0.50000 0.63507 0.16289 1.00000
  Tb2 Tb 0.50000 0.36493 0.83711 1.00000
  Tb3 Tb 0.50000 0.16289 0.63507 1.00000
  Tb4 Tb 0.50000 0.83711 0.36493 1.00000
  Tb5 Tb 0.50000 0.78796 0.93310 1.00000
  Tb6 Tb 0.50000 0.21204 0.06690 1.00000
  Tb7 Tb 0.50000 0.93310 0.78796 1.00000
  Tb8 Tb 0.50000 0.06690 0.21204 1.00000
  Tb9 Tb 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.00000 0.59071 0.95400 1.00000
  Pm2 Pm 0.00000 0.40929 0.04600 1.00000
  Pm3 Pm 0.00000 0.95400 0.59071 1.00000
  Pm4 Pm 0.00000 0.04600 0.40929 1.00000
  Pm5 Pm 0.00000 0.63238 0.36762 1.00000
  Pm6 Pm 0.00000 0.36762 0.63238 1.00000
  Pm7 Pm 0.00000 0.84244 0.15756 1.00000
  Pm8 Pm 0.00000 0.15756 0.84244 1.00000
  Pm9 Pm 0.00000 0.00000 0.00000 1.00000
  Pm10 Pm 0.00000 0.70685 0.70685 1.00000
  Pm11 Pm 0.00000 0.29315 0.29315 1.00000
  Th1 Th 0.50000 0.55461 0.75899 1.00000
  Th2 Th 0.50000 0.44539 0.24101 1.00000
  Th3 Th 0.50000 0.75899 0.55461 1.00000
  Th4 Th 0.50000 0.24101 0.44539 1.00000
Get direct link