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La4Tb4Pm3

Alexandria ALEX

Alex-ID: agm009012576 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La4Tb4Pm3
Alex-ID
agm009012576
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.50
ų
Cell a
6.3210
Å
Cell b
6.3210
Å
Cell c
17.1026
Å
α angle
89.89
°
β angle
89.89
°
γ angle
33.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Tb4Pm3
La
4.00 · 36.4%
Tb
4.00 · 36.4%
Pm
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
0.0189
eV/atom
Corrected total energy
-52.2833
eV
Raw total energy
-52.2833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_54_spg12

Decomposition

La3Tb4Pm Tb5Pm3 LaPm

Computed at

2024-05-10 01:49:08.340255

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: agm009012576).

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 agm009012576
data_agm009012576
_cell_length_a     6.32105
_cell_length_b     6.32105
_cell_length_c     17.10259
_cell_angle_alpha  89.88804
_cell_angle_beta   89.88804
_cell_angle_gamma  33.63409
_cell_volume       378.49502
_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 0.45314 0.45314 0.68059 1.00000
  La2 La 0.36322 0.36322 0.04582 1.00000
  La3 La 0.63678 0.63678 0.95418 1.00000
  La4 La 0.54686 0.54686 0.31941 1.00000
  Tb1 Tb 0.72680 0.72680 0.58966 1.00000
  Tb2 Tb 0.27320 0.27320 0.41034 1.00000
  Tb3 Tb 0.09265 0.09265 0.13754 1.00000
  Tb4 Tb 0.90735 0.90735 0.86246 1.00000
  Pm1 Pm 0.18094 0.18094 0.77095 1.00000
  Pm2 Pm 0.81906 0.81906 0.22905 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
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