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Tb3PmNdHo

Alexandria ALEX

Alex-ID: agm054074643 · Space group: P2_1/m (#11)

Basic Information

Formula
Tb3PmNdHo
Alex-ID
agm054074643
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
393.37
ų
Cell a
9.6111
Å
Cell b
3.6210
Å
Cell c
12.0522
Å
α angle
90.00
°
β angle
110.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3PmNdHo
Tb
6.00 · 50.0%
Pm
2.00 · 16.7%
Nd
2.00 · 16.7%
Ho
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0291
eV/atom
Formation energy
0.0001
eV/atom
Corrected total energy
-55.9961
eV
Raw total energy
-55.9961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
16.3985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_880_spg11

Decomposition

Tb2Ho TbPmNd

Computed at

2024-12-31 11:58:34

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: agm054074643).

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 agm054074643
data_agm054074643
_cell_length_a     9.61112
_cell_length_b     3.62099
_cell_length_c     12.05222
_cell_angle_alpha  90.00000
_cell_angle_beta   110.30851
_cell_angle_gamma  90.00000
_cell_volume       393.36501
_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 0.43190 0.25000 0.09588 1.00000
  Tb2 Tb 0.06714 0.75000 0.40295 1.00000
  Tb3 Tb 0.68363 0.75000 0.34601 1.00000
  Tb4 Tb 0.56810 0.75000 0.90412 1.00000
  Tb5 Tb 0.31637 0.25000 0.65399 1.00000
  Tb6 Tb 0.93286 0.25000 0.59705 1.00000
  Pm1 Pm 0.87627 0.25000 0.87557 1.00000
  Pm2 Pm 0.12373 0.75000 0.12443 1.00000
  Nd1 Nd 0.37507 0.25000 0.37417 1.00000
  Nd2 Nd 0.62493 0.75000 0.62583 1.00000
  Ho1 Ho 0.18243 0.75000 0.84682 1.00000
  Ho2 Ho 0.81757 0.25000 0.15318 1.00000
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