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Tb5Pm2Mg

Alexandria ALEX

Alex-ID: agm003472003 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb5Pm2Mg
Alex-ID
agm003472003
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
250.98
ų
Cell a
7.0546
Å
Cell b
7.0551
Å
Cell c
7.0932
Å
α angle
119.82
°
β angle
119.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Pm2Mg
Tb
5.00 · 62.5%
Pm
2.00 · 25.0%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0408
eV/atom
Formation energy
0.0119
eV/atom
Corrected total energy
-34.1620
eV
Raw total energy
-34.1620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1698
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C5_414_spg107

Decomposition

TbPm2Mg3 Tb5Pm3 Tb

Computed at

2022-03-24 05:24:08.517063

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: agm003472003).

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 agm003472003
data_agm003472003
_cell_length_a     7.05465
_cell_length_b     7.05506
_cell_length_c     7.09320
_cell_angle_alpha  119.82198
_cell_angle_beta   119.82093
_cell_angle_gamma  89.99945
_cell_volume       250.97639
_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 0.72212 0.22227 0.94435 1.00000
  Tb2 Tb 0.22221 0.22223 0.94427 1.00000
  Tb3 Tb 0.72207 0.72204 0.94427 1.00000
  Tb4 Tb 0.22218 0.72199 0.94419 1.00000
  Tb5 Tb 0.72226 0.72225 0.44451 1.00000
  Pm1 Pm 0.22218 0.72221 0.44429 1.00000
  Pm2 Pm 0.72204 0.22205 0.44417 1.00000
  Mg1 Mg 0.22194 0.22196 0.44396 1.00000
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