Navigation

HEAS Data Platform · Materials Science Database

Tb6Pr2Mg

Alexandria ALEX

Alex-ID: agm005681748 · Space group: Pbam (#55)

Basic Information

Formula
Tb6Pr2Mg
Alex-ID
agm005681748
Elements
3
Sites
18
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
584.23
ų
Cell a
6.5256
Å
Cell b
5.6014
Å
Cell c
16.9352
Å
α angle
109.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Pr2Mg
Tb
12.00 · 66.7%
Pr
4.00 · 22.2%
Mg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
0.0546
eV/atom
Corrected total energy
-76.9294
eV
Raw total energy
-76.9294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
28.5296
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2005_spg55

Decomposition

TbPr2Mg3 Tb5Pr PrMg

Computed at

2023-07-08 17:49:21.489553

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: agm005681748).

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 agm005681748
data_agm005681748
_cell_length_a     6.52560
_cell_length_b     5.60143
_cell_length_c     16.93518
_cell_angle_alpha  109.30320
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       584.22586
_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 0.08952 0.19175 0.69197 1.00000
  Tb2 Tb 0.42108 0.90548 0.40525 1.00000
  Tb3 Tb 0.24636 0.05239 0.05257 1.00000
  Tb4 Tb 0.74636 0.44761 0.44743 1.00000
  Tb5 Tb 0.92108 0.59452 0.09475 1.00000
  Tb6 Tb 0.58952 0.30825 0.80803 1.00000
  Tb7 Tb 0.91048 0.80825 0.30803 1.00000
  Tb8 Tb 0.57892 0.09452 0.59475 1.00000
  Tb9 Tb 0.75364 0.94761 0.94743 1.00000
  Tb10 Tb 0.25364 0.55239 0.55257 1.00000
  Tb11 Tb 0.07892 0.40548 0.90525 1.00000
  Tb12 Tb 0.41048 0.69175 0.19197 1.00000
  Pr1 Pr 0.73127 0.19246 0.19259 1.00000
  Pr2 Pr 0.23127 0.30754 0.30741 1.00000
  Pr3 Pr 0.76873 0.69246 0.69259 1.00000
  Pr4 Pr 0.26873 0.80754 0.80741 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
Get direct link