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TbPm(PrMg2)2

Alexandria ALEX

Alex-ID: agm040687007 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
TbPm(PrMg2)2
Alex-ID
agm040687007
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
232.17
ų
Cell a
9.4876
Å
Cell b
9.4876
Å
Cell c
9.4876
Å
α angle
33.54
°
β angle
33.54
°
γ angle
33.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm(PrMg2)2
Tb
1.00 · 12.5%
Pm
1.00 · 12.5%
Pr
2.00 · 25.0%
Mg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-0.1031
eV/atom
Corrected total energy
-26.1539
eV
Raw total energy
-26.1539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
9.5570
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

TbPrMg2 PmPrMg2

Computed at

2024-12-28 04:31:25

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: agm040687007).

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 agm040687007
data_agm040687007
_cell_length_a     9.48758
_cell_length_b     9.48758
_cell_length_c     9.48758
_cell_angle_alpha  33.53670
_cell_angle_beta   33.53670
_cell_angle_gamma  33.53670
_cell_volume       232.17425
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.25113 0.25113 0.25113 1.00000
  Pr2 Pr 0.74887 0.74887 0.74887 1.00000
  Mg1 Mg 0.62541 0.62541 0.62541 1.00000
  Mg2 Mg 0.12462 0.12462 0.12462 1.00000
  Mg3 Mg 0.87538 0.87538 0.87538 1.00000
  Mg4 Mg 0.37459 0.37459 0.37459 1.00000
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