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Tb4PmP5

Alexandria ALEX

Alex-ID: agm006106904 · Space group: Immm (#71)

Basic Information

Formula
Tb4PmP5
Alex-ID
agm006106904
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
234.70
ų
Cell a
4.0508
Å
Cell b
5.7255
Å
Cell c
10.7100
Å
α angle
105.50
°
β angle
100.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4PmP5
Tb
4.00 · 40.0%
Pm
1.00 · 10.0%
P
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-1.5987
eV/atom
Corrected total energy
-66.3159
eV
Raw total energy
-66.3159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
1.5578
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

PmP TbP

Computed at

2023-10-17 20:45:05

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: agm006106904).

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 agm006106904
data_agm006106904
_cell_length_a     4.05075
_cell_length_b     5.72547
_cell_length_c     10.70998
_cell_angle_alpha  105.50344
_cell_angle_beta   100.90091
_cell_angle_gamma  90.00000
_cell_volume       234.69850
_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 0.39945 0.39945 0.79889 1.00000
  Tb2 Tb 0.79904 0.79904 0.59807 1.00000
  Tb3 Tb 0.20096 0.20096 0.40193 1.00000
  Tb4 Tb 0.60055 0.60055 0.20111 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  P1 P 0.60235 0.10235 0.20470 1.00000
  P2 P 0.80020 0.30020 0.60039 1.00000
  P3 P 0.19980 0.69980 0.39961 1.00000
  P4 P 0.00000 0.50000 0.00000 1.00000
  P5 P 0.39765 0.89765 0.79530 1.00000
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