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LaTb4(PmSm)2

Alexandria ALEX

Alex-ID: agm033943097 · Space group: C2/m (#12)

Basic Information

Formula
LaTb4(PmSm)2
Alex-ID
agm033943097
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.84
ų
Cell a
9.6421
Å
Cell b
9.6421
Å
Cell c
9.6878
Å
α angle
64.87
°
β angle
115.13
°
γ angle
158.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb4(PmSm)2
La
1.00 · 11.1%
Tb
4.00 · 44.4%
Pm
2.00 · 22.2%
Sm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
0.0019
eV/atom
Corrected total energy
-42.3881
eV
Raw total energy
-42.3881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_553_spg12

Decomposition

LaTb4Sm3 La3Tb4Sm La3PmSm4 Tb4Pm3Sm

Computed at

2025-02-24 19:47:18

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: agm033943097).

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 agm033943097
data_agm033943097
_cell_length_a     9.64211
_cell_length_b     9.64211
_cell_length_c     9.68776
_cell_angle_alpha  64.87481
_cell_angle_beta   115.12519
_cell_angle_gamma  158.18152
_cell_volume       301.83718
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.81494 0.18506 0.66443 1.00000
  Tb2 Tb 0.18506 0.81494 0.33557 1.00000
  Tb3 Tb 0.51891 0.48109 0.33448 1.00000
  Tb4 Tb 0.48109 0.51891 0.66552 1.00000
  Pm1 Pm 0.85214 0.14786 0.33506 1.00000
  Pm2 Pm 0.14786 0.85214 0.66494 1.00000
  Sm1 Sm 0.33222 0.66778 0.99710 1.00000
  Sm2 Sm 0.66778 0.33222 0.00290 1.00000
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