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Tb4Pm2Tm2Mg

Alexandria ALEX

Alex-ID: agm004569587 · Space group: P-1 (#2)

Basic Information

Formula
Tb4Pm2Tm2Mg
Alex-ID
agm004569587
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
287.28
ų
Cell a
6.4268
Å
Cell b
8.4421
Å
Cell c
6.4558
Å
α angle
121.56
°
β angle
94.90
°
γ angle
100.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pm2Tm2Mg
Tb
4.00 · 44.4%
Pm
2.00 · 22.2%
Tm
2.00 · 22.2%
Mg
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1263
eV/atom
Formation energy
0.0986
eV/atom
Corrected total energy
-37.6806
eV
Raw total energy
-37.6806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
9.2840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_350_spg2

Decomposition

Tb5Tm4 TbPm2Mg3 TbTm5 Tb5Pm3

Computed at

2022-06-19 16:50:22.505243

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: agm004569587).

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 agm004569587
data_agm004569587
_cell_length_a     6.42679
_cell_length_b     8.44212
_cell_length_c     6.45582
_cell_angle_alpha  121.56261
_cell_angle_beta   94.90240
_cell_angle_gamma  100.04185
_cell_volume       287.28486
_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 0.66865 0.59713 0.77876 1.00000
  Tb2 Tb 0.81273 0.77884 0.41255 1.00000
  Tb3 Tb 0.33135 0.40287 0.22124 1.00000
  Tb4 Tb 0.18727 0.22116 0.58745 1.00000
  Pm1 Pm 0.36612 0.88494 0.68159 1.00000
  Pm2 Pm 0.63388 0.11506 0.31841 1.00000
  Tm1 Tm 0.79381 0.30189 0.96306 1.00000
  Tm2 Tm 0.20619 0.69811 0.03694 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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