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Tb4Pr4Tm3

Alexandria ALEX

Alex-ID: agm005704645 · Space group: Immm (#71)

Basic Information

Formula
Tb4Pr4Tm3
Alex-ID
agm005704645
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
364.04
ų
Cell a
3.5568
Å
Cell b
5.6623
Å
Cell c
18.3840
Å
α angle
98.86
°
β angle
95.60
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pr4Tm3
Tb
4.00 · 36.4%
Pr
4.00 · 36.4%
Tm
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
0.0326
eV/atom
Corrected total energy
-50.7210
eV
Raw total energy
-50.7210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.2309
Total magnetisation
0.0050
μB

Additional Information

Prototype ID

A3B4C4_214_spg2

Decomposition

Tb5Pr3 Pr TbTm5

Computed at

2023-07-02 01:48:52.428265

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: agm005704645).

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 agm005704645
data_agm005704645
_cell_length_a     3.55683
_cell_length_b     5.66230
_cell_length_c     18.38402
_cell_angle_alpha  98.86249
_cell_angle_beta   95.60291
_cell_angle_gamma  90.00641
_cell_volume       364.03964
_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 0.54556 0.54333 0.08662 1.00000
  Tb2 Tb 0.45442 0.45670 0.91338 1.00000
  Tb3 Tb 0.81545 0.81863 0.63738 1.00000
  Tb4 Tb 0.18450 0.18140 0.36261 1.00000
  Pr1 Pr 0.59814 0.09503 0.19005 1.00000
  Pr2 Pr 0.27673 0.27912 0.55858 1.00000
  Pr3 Pr 0.72323 0.72090 0.44140 1.00000
  Pr4 Pr 0.40184 0.90500 0.80996 1.00000
  Tm1 Tm 0.13335 0.62913 0.25830 1.00000
  Tm2 Tm 0.86664 0.37090 0.74171 1.00000
  Tm3 Tm 0.99999 0.00001 1.00000 1.00000
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