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Tb3PmSc4

Alexandria ALEX

Alex-ID: agm003558013 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Tb3PmSc4
Alex-ID
agm003558013
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
457.59
ų
Cell a
6.0170
Å
Cell b
7.0018
Å
Cell c
10.8615
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3PmSc4
Tb
6.00 · 37.5%
Pm
2.00 · 12.5%
Sc
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
0.0416
eV/atom
Corrected total energy
-87.2824
eV
Raw total energy
-87.2824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
30.9999
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB3C4_371_spg31

Decomposition

Tb Tb5Pm3 Sc

Computed at

2022-03-23 01:06:01.910498

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: agm003558013).

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 agm003558013
data_agm003558013
_cell_length_a     6.01702
_cell_length_b     7.00177
_cell_length_c     10.86154
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       457.59459
_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 0.64083 0.63537 0.00000 1.00000
  Tb2 Tb 0.98727 0.63586 0.24977 1.00000
  Tb3 Tb 0.48727 0.36414 0.25023 1.00000
  Tb4 Tb 0.14083 0.36463 0.50000 1.00000
  Tb5 Tb 0.48727 0.36414 0.74977 1.00000
  Tb6 Tb 0.98727 0.63586 0.75023 1.00000
  Pm1 Pm 0.14169 0.36531 0.00000 1.00000
  Pm2 Pm 0.64169 0.63469 0.50000 1.00000
  Sc1 Sc 0.15126 0.88555 0.00000 1.00000
  Sc2 Sc 0.65085 0.11389 0.00000 1.00000
  Sc3 Sc 0.97805 0.11478 0.25128 1.00000
  Sc4 Sc 0.47805 0.88522 0.24872 1.00000
  Sc5 Sc 0.15085 0.88611 0.50000 1.00000
  Sc6 Sc 0.65126 0.11445 0.50000 1.00000
  Sc7 Sc 0.47805 0.88522 0.75128 1.00000
  Sc8 Sc 0.97805 0.11478 0.74872 1.00000
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