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Tb5CeSmTm2

Alexandria ALEX

Alex-ID: agm005166407 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Tb5CeSmTm2
Alex-ID
agm005166407
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
584.61
ų
Cell a
5.6922
Å
Cell b
11.0879
Å
Cell c
9.5838
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5CeSmTm2
Tb
10.00 · 55.6%
Ce
2.00 · 11.1%
Sm
2.00 · 11.1%
Tm
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1792
eV/atom
Formation energy
0.1756
eV/atom
Corrected total energy
-82.3627
eV
Raw total energy
-82.3627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
31.4376
Total magnetisation
1.4817
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

Tb4SmTm4 Tb5Sm TbTm5 Ce

Computed at

2023-01-21 10:44:57.395641

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: agm005166407).

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 agm005166407
data_agm005166407
_cell_length_a     5.69218
_cell_length_b     11.08789
_cell_length_c     9.58380
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.87343
_cell_volume       584.60866
_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 0.39344 0.78687 0.04133 1.00000
  Tb2 Tb 0.73260 0.46520 0.83096 1.00000
  Tb3 Tb 0.47065 0.94131 0.74660 1.00000
  Tb4 Tb 0.30505 0.61009 0.71315 1.00000
  Tb5 Tb 0.98684 0.97367 0.51383 1.00000
  Tb6 Tb 0.60656 0.21313 0.54133 1.00000
  Tb7 Tb 0.26740 0.53480 0.33096 1.00000
  Tb8 Tb 0.52935 0.05869 0.24660 1.00000
  Tb9 Tb 0.69495 0.38991 0.21315 1.00000
  Tb10 Tb 0.01316 0.02633 0.01383 1.00000
  Ce1 Ce 0.80752 0.61503 0.52303 1.00000
  Ce2 Ce 0.19248 0.38497 0.02303 1.00000
  Sm1 Sm 0.59678 0.19357 0.92420 1.00000
  Sm2 Sm 0.40322 0.80643 0.42420 1.00000
  Tm1 Tm 0.88641 0.77282 0.82341 1.00000
  Tm2 Tm 0.13384 0.26767 0.70746 1.00000
  Tm3 Tm 0.11359 0.22718 0.32341 1.00000
  Tm4 Tm 0.86616 0.73233 0.20746 1.00000
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