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Tb2Pm2Dy2Mg

Alexandria ALEX

Alex-ID: agm015936710 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2Pm2Dy2Mg
Alex-ID
agm015936710
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
219.45
ų
Cell a
17.2108
Å
Cell b
17.2108
Å
Cell c
17.2108
Å
α angle
168.03
°
β angle
168.03
°
γ angle
16.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm2Dy2Mg
Tb
2.00 · 28.6%
Pm
2.00 · 28.6%
Dy
2.00 · 28.6%
Mg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
-0.0119
eV/atom
Corrected total energy
-29.6511
eV
Raw total energy
-29.6511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
8.9562
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

TbDy5 TbPm2Mg3 Tb5Dy Tb2Pm3Dy

Computed at

2025-04-18 15:52:23

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: agm015936710).

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 agm015936710
data_agm015936710
_cell_length_a     17.21079
_cell_length_b     17.21079
_cell_length_c     17.21079
_cell_angle_alpha  168.02513
_cell_angle_beta   168.02513
_cell_angle_gamma  16.96614
_cell_volume       219.45233
_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 0.21362 0.21362 0.00000 1.00000
  Tb2 Tb 0.78638 0.78638 0.00000 1.00000
  Pm1 Pm 0.06658 0.06658 0.00000 1.00000
  Pm2 Pm 0.93342 0.93342 0.00000 1.00000
  Dy1 Dy 0.35990 0.35990 0.00000 1.00000
  Dy2 Dy 0.64010 0.64010 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
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