Navigation

HEAS Data Platform · Materials Science Database

Tb4PmEr10

Alexandria ALEX

Alex-ID: agm006008697 · Space group: I4/m (#87)

Basic Information

Formula
Tb4PmEr10
Alex-ID
agm006008697
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
509.96
ų
Cell a
10.7617
Å
Cell b
8.7373
Å
Cell c
8.7373
Å
α angle
67.71
°
β angle
51.99
°
γ angle
51.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4PmEr10
Tb
4.00 · 26.7%
Pm
1.00 · 6.7%
Er
10.00 · 66.7%

Energy & Stability

Energy above hull
0.4815
eV/atom
Formation energy
0.4764
eV/atom
Corrected total energy
-61.7628
eV
Raw total energy
-61.7628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.7568
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C10_63_spg87

Decomposition

Pm2Er7 Tb5Er4 TbEr2

Computed at

2023-08-08 17:42:11.425521

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: agm006008697).

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 agm006008697
data_agm006008697
_cell_length_a     10.76170
_cell_length_b     8.73728
_cell_length_c     8.73728
_cell_angle_alpha  67.71150
_cell_angle_beta   51.98633
_cell_angle_gamma  51.98634
_cell_volume       509.96018
_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 0.55475 0.65474 0.23576 1.00000
  Tb2 Tb 0.79051 0.76424 0.65474 1.00000
  Tb3 Tb 0.20949 0.23576 0.34526 1.00000
  Tb4 Tb 0.44525 0.34526 0.76424 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.25000 0.50000 0.50000 1.00000
  Er2 Er 0.70946 0.34191 0.90270 1.00000
  Er3 Er 0.94863 0.09730 0.34191 1.00000
  Er4 Er 0.38784 0.90270 0.65809 1.00000
  Er5 Er 0.95407 0.65809 0.09730 1.00000
  Er6 Er 0.29054 0.65809 0.09730 1.00000
  Er7 Er 0.75000 0.50000 0.50000 1.00000
  Er8 Er 0.04593 0.34191 0.90270 1.00000
  Er9 Er 0.61216 0.09730 0.34191 1.00000
  Er10 Er 0.05137 0.90270 0.65809 1.00000
Get direct link