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La2Tb2Pm2Mg

Alexandria ALEX

Alex-ID: agm017404539 · Space group: I4/mmm (#139)

Basic Information

Formula
La2Tb2Pm2Mg
Alex-ID
agm017404539
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
231.66
ų
Cell a
17.1626
Å
Cell b
17.1626
Å
Cell c
17.1626
Å
α angle
167.64
°
β angle
167.64
°
γ angle
17.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb2Pm2Mg
La
2.00 · 28.6%
Tb
2.00 · 28.6%
Pm
2.00 · 28.6%
Mg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0291
eV/atom
Formation energy
-0.0094
eV/atom
Corrected total energy
-30.2809
eV
Raw total energy
-30.2809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
9.9493
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

La3Tb4Pm Tb5Pm3 LaPm La5PmMg6

Computed at

2025-05-06 08:59:47

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: agm017404539).

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 agm017404539
data_agm017404539
_cell_length_a     17.16265
_cell_length_b     17.16265
_cell_length_c     17.16265
_cell_angle_alpha  167.63886
_cell_angle_beta   167.63886
_cell_angle_gamma  17.51553
_cell_volume       231.65737
_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
  La1 La 0.21165 0.21165 0.00000 1.00000
  La2 La 0.78835 0.78835 0.00000 1.00000
  Tb1 Tb 0.36516 0.36516 0.00000 1.00000
  Tb2 Tb 0.63484 0.63484 0.00000 1.00000
  Pm1 Pm 0.06303 0.06303 0.00000 1.00000
  Pm2 Pm 0.93697 0.93697 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
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