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Tb4Pm2Mg5

Alexandria ALEX

Alex-ID: agm003366252 · Space group: Fmmm (#69)

Basic Information

Formula
Tb4Pm2Mg5
Alex-ID
agm003366252
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
351.12
ų
Cell a
6.2547
Å
Cell b
5.9666
Å
Cell c
11.4818
Å
α angle
81.79
°
β angle
74.19
°
γ angle
58.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pm2Mg5
Tb
4.00 · 36.4%
Pm
2.00 · 18.2%
Mg
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2948
eV/atom
Formation energy
0.2037
eV/atom
Corrected total energy
-33.7624
eV
Raw total energy
-33.7624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
10.8803
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

Tb2Mg TbPmMg2

Computed at

2022-02-05 08:42:48.150295

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: agm003366252).

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 agm003366252
data_agm003366252
_cell_length_a     6.25466
_cell_length_b     5.96656
_cell_length_c     11.48178
_cell_angle_alpha  81.79225
_cell_angle_beta   74.19445
_cell_angle_gamma  58.38941
_cell_volume       351.11523
_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 0.45952 0.33334 0.74763 1.00000
  Tb2 Tb 0.54048 0.66666 0.25237 1.00000
  Tb3 Tb 0.20715 0.33334 0.25237 1.00000
  Tb4 Tb 0.79285 0.66666 0.74763 1.00000
  Pm1 Pm 0.88335 0.00000 0.23330 1.00000
  Pm2 Pm 0.11665 0.00000 0.76670 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.00000 1.00000
  Mg3 Mg 0.50000 0.50000 0.00000 1.00000
  Mg4 Mg 0.25000 0.50000 0.50000 1.00000
  Mg5 Mg 0.75000 0.50000 0.50000 1.00000
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