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Tb4Pm3Sm4

Alexandria ALEX

Alex-ID: agm005693345 · Space group: Immm (#71)

Basic Information

Formula
Tb4Pm3Sm4
Alex-ID
agm005693345
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
377.07
ų
Cell a
3.6149
Å
Cell b
9.4673
Å
Cell c
12.1273
Å
α angle
112.97
°
β angle
98.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pm3Sm4
Tb
4.00 · 36.4%
Pm
3.00 · 27.3%
Sm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1382
eV/atom
Formation energy
0.1330
eV/atom
Corrected total energy
-50.2119
eV
Raw total energy
-50.2119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_146_spg12

Decomposition

Tb4Pm3Sm Sm

Computed at

2023-06-29 23:34:10.558854

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: agm005693345).

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 agm005693345
data_agm005693345
_cell_length_a     3.61486
_cell_length_b     9.46726
_cell_length_c     12.12732
_cell_angle_alpha  112.97498
_cell_angle_beta   98.57112
_cell_angle_gamma  90.00000
_cell_volume       377.06970
_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 0.74125 0.24127 0.48254 1.00000
  Tb2 Tb 0.25875 0.75873 0.51746 1.00000
  Tb3 Tb 0.50000 0.81702 0.00000 1.00000
  Tb4 Tb 0.50000 0.18298 1.00000 1.00000
  Pm1 Pm 0.89123 0.89123 0.78246 1.00000
  Pm2 Pm 0.10877 0.10877 0.21754 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.64538 0.46766 0.29071 1.00000
  Sm2 Sm 0.35462 0.17694 0.70929 1.00000
  Sm3 Sm 0.35462 0.53234 0.70929 1.00000
  Sm4 Sm 0.64538 0.82306 0.29071 1.00000
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