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Tb4Pm3Er4

Alexandria ALEX

Alex-ID: agm005698764 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb4Pm3Er4
Alex-ID
agm005698764
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
355.32
ų
Cell a
4.1816
Å
Cell b
4.1842
Å
Cell c
20.5247
Å
α angle
95.91
°
β angle
95.85
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pm3Er4
Tb
4.00 · 36.4%
Pm
3.00 · 27.3%
Er
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1266
eV/atom
Formation energy
0.1203
eV/atom
Corrected total energy
-49.7088
eV
Raw total energy
-49.7088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.9571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_206_spg12

Decomposition

Pm2Er7 Tb5Er4 Tb5Pm3

Computed at

2023-07-02 01:47:59.021496

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: agm005698764).

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 agm005698764
data_agm005698764
_cell_length_a     4.18164
_cell_length_b     4.18416
_cell_length_c     20.52471
_cell_angle_alpha  95.91455
_cell_angle_beta   95.85303
_cell_angle_gamma  89.96791
_cell_volume       355.32189
_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 0.54660 0.54584 0.09430 1.00000
  Tb2 Tb 0.45342 0.45418 0.90570 1.00000
  Tb3 Tb 0.81761 0.81642 0.63308 1.00000
  Tb4 Tb 0.18232 0.18361 0.36692 1.00000
  Pm1 Pm 0.63640 0.63616 0.27309 1.00000
  Pm2 Pm 0.36356 0.36385 0.72690 1.00000
  Pm3 Pm 0.00002 0.00002 0.00001 1.00000
  Er1 Er 0.09176 0.08888 0.18117 1.00000
  Er2 Er 0.27208 0.27241 0.54480 1.00000
  Er3 Er 0.72781 0.72762 0.45521 1.00000
  Er4 Er 0.90826 0.91115 0.81884 1.00000
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