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La5TbPmTm2

Alexandria ALEX

Alex-ID: agm005147694 · Space group: Cmcm (#63)

Basic Information

Formula
La5TbPmTm2
Alex-ID
agm005147694
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
637.38
ų
Cell a
5.4942
Å
Cell b
11.2024
Å
Cell c
10.6819
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5TbPmTm2
La
10.00 · 55.6%
Tb
2.00 · 11.1%
Pm
2.00 · 11.1%
Tm
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1345
eV/atom
Formation energy
0.1287
eV/atom
Corrected total energy
-83.6103
eV
Raw total energy
-83.6103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
27.2430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

La5Tb La3Tb4Pm LaPm LaTm2

Computed at

2023-01-08 03:12:42.835795

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: agm005147694).

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 agm005147694
data_agm005147694
_cell_length_a     5.49421
_cell_length_b     11.20243
_cell_length_c     10.68186
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.19509
_cell_volume       637.37815
_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 0.37733 0.75466 0.00820 1.00000
  La2 La 0.72017 0.44033 0.81852 1.00000
  La3 La 0.50000 1.00000 0.75835 1.00000
  La4 La 0.27967 0.55934 0.69766 1.00000
  La5 La 0.00023 0.00046 0.50827 1.00000
  La6 La 0.62267 0.24534 0.50820 1.00000
  La7 La 0.27983 0.55967 0.31852 1.00000
  La8 La 0.50000 0.00000 0.25835 1.00000
  La9 La 0.72033 0.44066 0.19766 1.00000
  La10 La 0.99977 0.99954 0.00827 1.00000
  Tb1 Tb 0.59979 0.19959 0.00836 1.00000
  Tb2 Tb 0.40021 0.80041 0.50836 1.00000
  Pm1 Pm 0.78531 0.57061 0.50810 1.00000
  Pm2 Pm 0.21469 0.42939 0.00810 1.00000
  Tm1 Tm 0.88713 0.77426 0.75550 1.00000
  Tm2 Tm 0.11278 0.22556 0.76100 1.00000
  Tm3 Tm 0.11287 0.22574 0.25550 1.00000
  Tm4 Tm 0.88722 0.77444 0.26100 1.00000
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