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Tb(PmMg)3

Alexandria ALEX

Alex-ID: agm005993392 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tb(PmMg)3
Alex-ID
agm005993392
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
432.37
ų
Cell a
7.8357
Å
Cell b
7.8358
Å
Cell c
7.0516
Å
α angle
90.00
°
β angle
90.00
°
γ angle
93.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(PmMg)3
Tb
2.00 · 14.3%
Pm
6.00 · 42.9%
Mg
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1588
eV/atom
Formation energy
0.0683
eV/atom
Corrected total energy
-46.3795
eV
Raw total energy
-46.3795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0384
eV
DOS at Fermi level
11.9731
Total magnetisation
-0.0016
μB

Additional Information

Prototype ID

AB3C3_607_spg12

Decomposition

TbPm5Mg6 PmMg Tb5Pm3

Computed at

2023-08-06 07:13:48.151644

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: agm005993392).

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 agm005993392
data_agm005993392
_cell_length_a     7.83568
_cell_length_b     7.83576
_cell_length_c     7.05165
_cell_angle_alpha  90.00245
_cell_angle_beta   90.00244
_cell_angle_gamma  93.00546
_cell_volume       432.36513
_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 0.31367 0.31366 0.00006 1.00000
  Tb2 Tb 0.68633 0.68634 0.99994 1.00000
  Pm1 Pm 0.00000 0.00000 0.75368 1.00000
  Pm2 Pm 0.50001 1.00000 0.25413 1.00000
  Pm3 Pm 1.00000 0.50001 0.25413 1.00000
  Pm4 Pm 0.49999 0.00000 0.74587 1.00000
  Pm5 Pm 0.00000 0.49999 0.74587 1.00000
  Pm6 Pm 1.00000 1.00000 0.24632 1.00000
  Mg1 Mg 0.27628 0.27628 0.50000 1.00000
  Mg2 Mg 0.32622 0.67379 0.50000 1.00000
  Mg3 Mg 0.67378 0.32621 0.50000 1.00000
  Mg4 Mg 0.25574 0.74426 1.00000 1.00000
  Mg5 Mg 0.74426 0.25574 0.00000 1.00000
  Mg6 Mg 0.72372 0.72372 0.50000 1.00000
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