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LaTb2(Pm2Nd)2

Alexandria ALEX

Alex-ID: agm036892292 · Space group: C2/m (#12)

Basic Information

Formula
LaTb2(Pm2Nd)2
Alex-ID
agm036892292
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.89
ų
Cell a
9.7380
Å
Cell b
9.7380
Å
Cell c
9.7764
Å
α angle
64.80
°
β angle
115.20
°
γ angle
158.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb2(Pm2Nd)2
La
1.00 · 11.1%
Tb
2.00 · 22.2%
Pm
4.00 · 44.4%
Nd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
0.0022
eV/atom
Corrected total energy
-42.7198
eV
Raw total energy
-42.7198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_499_spg12

Decomposition

LaPm Pm TbPmNd

Computed at

2025-02-07 08:33:06

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: agm036892292).

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 agm036892292
data_agm036892292
_cell_length_a     9.73796
_cell_length_b     9.73796
_cell_length_c     9.77636
_cell_angle_alpha  64.79781
_cell_angle_beta   115.20219
_cell_angle_gamma  158.22561
_cell_volume       309.88715
_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 0.85169 0.14831 0.33308 1.00000
  Tb2 Tb 0.14831 0.85169 0.66692 1.00000
  Pm1 Pm 0.81443 0.18557 0.66565 1.00000
  Pm2 Pm 0.18557 0.81443 0.33435 1.00000
  Pm3 Pm 0.51833 0.48167 0.33639 1.00000
  Pm4 Pm 0.48167 0.51833 0.66361 1.00000
  Nd1 Nd 0.33234 0.66766 0.00005 1.00000
  Nd2 Nd 0.66766 0.33234 0.99995 1.00000
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