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La2Tb5Tm

Alexandria ALEX

Alex-ID: agm014359848 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
La2Tb5Tm
Alex-ID
agm014359848
Elements
3
Sites
32
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
1,051.73
ų
Cell a
7.2275
Å
Cell b
11.6250
Å
Cell c
12.5178
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb5Tm
La
8.00 · 25.0%
Tb
20.00 · 62.5%
Tm
4.00 · 12.5%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
0.0045
eV/atom
Corrected total energy
-149.8071
eV
Raw total energy
-149.8071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
43.4100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_256_spg55

Decomposition

Tb5Tm4 Tb5Tm La3Tb5

Computed at

2025-03-11 10:00:01

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: agm014359848).

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 agm014359848
data_agm014359848
_cell_length_a     7.22747
_cell_length_b     11.62497
_cell_length_c     12.51776
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1051.73034
_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 0.50000 0.00176 0.75045 1.00000
  La2 La 0.50000 0.99824 0.24955 1.00000
  La3 La 0.50000 0.49824 0.25045 1.00000
  La4 La 0.50000 0.50176 0.74955 1.00000
  La5 La 0.24683 0.00000 0.50000 1.00000
  La6 La 0.75317 0.50000 0.00000 1.00000
  La7 La 0.75317 0.00000 0.50000 1.00000
  La8 La 0.24683 0.50000 0.00000 1.00000
  Tb1 Tb 0.24662 0.25101 0.66656 1.00000
  Tb2 Tb 0.24662 0.74899 0.33344 1.00000
  Tb3 Tb 0.75338 0.24899 0.16656 1.00000
  Tb4 Tb 0.75338 0.75101 0.83344 1.00000
  Tb5 Tb 0.75338 0.74899 0.33344 1.00000
  Tb6 Tb 0.75338 0.25101 0.66656 1.00000
  Tb7 Tb 0.24662 0.75101 0.83344 1.00000
  Tb8 Tb 0.24662 0.24899 0.16656 1.00000
  Tb9 Tb 0.00000 0.24811 0.91508 1.00000
  Tb10 Tb 0.00000 0.75189 0.08492 1.00000
  Tb11 Tb 0.00000 0.25189 0.41508 1.00000
  Tb12 Tb 0.00000 0.74811 0.58492 1.00000
  Tb13 Tb 0.50000 0.24888 0.91904 1.00000
  Tb14 Tb 0.50000 0.75112 0.08096 1.00000
  Tb15 Tb 0.50000 0.25112 0.41904 1.00000
  Tb16 Tb 0.50000 0.74888 0.58096 1.00000
  Tb17 Tb 0.24785 0.00000 0.00000 1.00000
  Tb18 Tb 0.75215 0.50000 0.50000 1.00000
  Tb19 Tb 0.75215 0.00000 0.00000 1.00000
  Tb20 Tb 0.24785 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.50042 0.74661 1.00000
  Tm2 Tm 0.00000 0.49958 0.25339 1.00000
  Tm3 Tm 0.00000 0.99958 0.24661 1.00000
  Tm4 Tm 0.00000 0.00042 0.75339 1.00000
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