Navigation

HEAS Data Platform · Materials Science Database

Tb7PmTm4

Alexandria ALEX

Alex-ID: agm063393034 · Space group: P-1 (#2)

Basic Information

Formula
Tb7PmTm4
Alex-ID
agm063393034
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
378.19
ų
Cell a
6.1826
Å
Cell b
7.1487
Å
Cell c
8.8008
Å
α angle
89.99
°
β angle
103.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7PmTm4
Tb
7.00 · 58.3%
Pm
1.00 · 8.3%
Tm
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.0011
eV/atom
Corrected total energy
-55.0766
eV
Raw total energy
-55.0766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
16.6541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_524_spg2

Decomposition

Tb5Tm4 Tb5Tm Tb5Pm3

Computed at

2025-02-06 08:17:03

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: agm063393034).

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 agm063393034
data_agm063393034
_cell_length_a     6.18264
_cell_length_b     7.14866
_cell_length_c     8.80084
_cell_angle_alpha  89.99472
_cell_angle_beta   103.52322
_cell_angle_gamma  90.00101
_cell_volume       378.19198
_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 0.49953 0.75136 0.00032 1.00000
  Tb2 Tb 0.50047 0.24864 0.99968 1.00000
  Tb3 Tb 0.72091 0.75062 0.66409 1.00000
  Tb4 Tb 0.27909 0.24938 0.33591 1.00000
  Tb5 Tb 0.22212 0.49993 0.66500 1.00000
  Tb6 Tb 0.00000 0.50000 0.00000 1.00000
  Tb7 Tb 0.77788 0.50007 0.33500 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.27818 0.75092 0.33512 1.00000
  Tm2 Tm 0.72182 0.24908 0.66488 1.00000
  Tm3 Tm 0.22106 0.00004 0.66472 1.00000
  Tm4 Tm 0.77894 0.99996 0.33528 1.00000
Get direct link