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Tb4Pm4Pr3

Alexandria ALEX

Alex-ID: agm005698608 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Tb4Pm4Pr3
Alex-ID
agm005698608
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
385.52
ų
Cell a
3.6408
Å
Cell b
9.5284
Å
Cell c
12.2273
Å
α angle
112.93
°
β angle
98.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pm4Pr3
Tb
4.00 · 36.4%
Pm
4.00 · 36.4%
Pr
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1399
eV/atom
Formation energy
0.1343
eV/atom
Corrected total energy
-50.4057
eV
Raw total energy
-50.4057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4798
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_146_spg12

Decomposition

Pm2Pr Tb4Pm3Pr Pr

Computed at

2023-06-29 22:26:09.790702

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: agm005698608).

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 agm005698608
data_agm005698608
_cell_length_a     3.64083
_cell_length_b     9.52841
_cell_length_c     12.22735
_cell_angle_alpha  112.93181
_cell_angle_beta   98.56204
_cell_angle_gamma  90.00000
_cell_volume       385.52139
_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 0.74144 0.24144 0.48287 1.00000
  Tb2 Tb 0.25856 0.75856 0.51713 1.00000
  Tb3 Tb 0.50000 0.81738 1.00000 1.00000
  Tb4 Tb 0.50000 0.18262 0.00000 1.00000
  Pm1 Pm 0.64611 0.46857 0.29222 1.00000
  Pm2 Pm 0.35389 0.17634 0.70778 1.00000
  Pm3 Pm 0.35389 0.53143 0.70778 1.00000
  Pm4 Pm 0.64611 0.82366 0.29222 1.00000
  Pr1 Pr 0.89099 0.89099 0.78199 1.00000
  Pr2 Pr 0.10901 0.10901 0.21801 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
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