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Tb2PmHo4

Alexandria ALEX

Alex-ID: agm036610777 · Space group: R-3m (#166)

Basic Information

Formula
Tb2PmHo4
Alex-ID
agm036610777
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
222.60
ų
Cell a
20.2362
Å
Cell b
20.2362
Å
Cell c
20.2362
Å
α angle
10.13
°
β angle
10.13
°
γ angle
10.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PmHo4
Tb
2.00 · 28.6%
Pm
1.00 · 14.3%
Ho
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0647
eV/atom
Formation energy
0.0584
eV/atom
Corrected total energy
-31.9208
eV
Raw total energy
-31.9208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7409
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C4_85_spg160

Decomposition

TbPmHo4 Tb2Ho Tb5Pm3

Computed at

2025-04-19 00:28:36

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: agm036610777).

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 agm036610777
data_agm036610777
_cell_length_a     20.23622
_cell_length_b     20.23622
_cell_length_c     20.23622
_cell_angle_alpha  10.13034
_cell_angle_beta   10.13034
_cell_angle_gamma  10.13034
_cell_volume       222.59796
_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 0.57102 0.57102 0.57102 1.00000
  Tb2 Tb 0.42898 0.42898 0.42898 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.85697 0.85697 0.85697 1.00000
  Ho2 Ho 0.71481 0.71481 0.71481 1.00000
  Ho3 Ho 0.28519 0.28519 0.28519 1.00000
  Ho4 Ho 0.14303 0.14303 0.14303 1.00000
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