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Tb4Pm7Pr2

Alexandria ALEX

Alex-ID: agm005642245 · Space group: P-1 (#2)

Basic Information

Formula
Tb4Pm7Pr2
Alex-ID
agm005642245
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
440.46
ų
Cell a
8.1293
Å
Cell b
9.6117
Å
Cell c
6.2817
Å
α angle
96.26
°
β angle
97.39
°
γ angle
65.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pm7Pr2
Tb
4.00 · 30.8%
Pm
7.00 · 53.8%
Pr
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
0.0158
eV/atom
Corrected total energy
-61.1466
eV
Raw total energy
-61.1466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.0070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C7_85_spg2

Decomposition

Pm2Pr Tb4Pm3Pr Pm

Computed at

2023-06-15 08:54:23.882659

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: agm005642245).

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 agm005642245
data_agm005642245
_cell_length_a     8.12928
_cell_length_b     9.61175
_cell_length_c     6.28166
_cell_angle_alpha  96.26417
_cell_angle_beta   97.39272
_cell_angle_gamma  65.03937
_cell_volume       440.46379
_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 0.07679 0.15197 0.53739 1.00000
  Tb2 Tb 0.92321 0.84803 0.46261 1.00000
  Tb3 Tb 0.61736 0.22828 0.30700 1.00000
  Tb4 Tb 0.38264 0.77172 0.69300 1.00000
  Pm1 Pm 0.84497 0.69414 0.92416 1.00000
  Pm2 Pm 0.15503 0.30586 0.07584 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Pm4 Pm 0.53816 0.07667 0.76831 1.00000
  Pm5 Pm 0.46184 0.92333 0.23169 1.00000
  Pm6 Pm 0.77038 0.53859 0.38589 1.00000
  Pm7 Pm 0.22962 0.46141 0.61411 1.00000
  Pr1 Pr 0.69274 0.38391 0.84416 1.00000
  Pr2 Pr 0.30726 0.61609 0.15584 1.00000
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