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Tb3PmHo4

Alexandria ALEX

Alex-ID: agm017249507 · Space group: C2/m (#12)

Basic Information

Formula
Tb3PmHo4
Alex-ID
agm017249507
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.69
ų
Cell a
12.0253
Å
Cell b
12.0253
Å
Cell c
6.1611
Å
α angle
75.18
°
β angle
104.82
°
γ angle
162.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3PmHo4
Tb
3.00 · 37.5%
Pm
1.00 · 12.5%
Ho
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-0.0043
eV/atom
Corrected total energy
-36.9960
eV
Raw total energy
-36.9960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
9.2023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_66_spg6

Decomposition

TbPmHo4 Tb2Ho Tb5Pm3

Computed at

2025-02-21 23:07:44

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: agm017249507).

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 agm017249507
data_agm017249507
_cell_length_a     12.02534
_cell_length_b     12.02534
_cell_length_c     6.16113
_cell_angle_alpha  75.17957
_cell_angle_beta   104.82043
_cell_angle_gamma  162.92601
_cell_volume       252.68766
_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
  Tb2 Tb 0.24977 0.75023 0.24980 1.00000
  Tb3 Tb 0.75023 0.24977 0.75020 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.62541 0.37459 0.28907 1.00000
  Ho2 Ho 0.37459 0.62541 0.71093 1.00000
  Ho3 Ho 0.87446 0.12554 0.20996 1.00000
  Ho4 Ho 0.12554 0.87446 0.79004 1.00000
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