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La4Pm3Tm4

Alexandria ALEX

Alex-ID: agm003379952 · Space group: Immm (#71)

Basic Information

Formula
La4Pm3Tm4
Alex-ID
agm003379952
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
369.01
ų
Cell a
3.5218
Å
Cell b
5.7560
Å
Cell c
18.5117
Å
α angle
81.09
°
β angle
84.54
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pm3Tm4
La
4.00 · 36.4%
Pm
3.00 · 27.3%
Tm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0765
eV/atom
Formation energy
0.0683
eV/atom
Corrected total energy
-51.0961
eV
Raw total energy
-51.0961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

PmTm2 LaPm LaTm2

Computed at

2022-02-10 10:28:35.208938

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: agm003379952).

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 agm003379952
data_agm003379952
_cell_length_a     3.52180
_cell_length_b     5.75597
_cell_length_c     18.51174
_cell_angle_alpha  81.09277
_cell_angle_beta   84.53929
_cell_angle_gamma  89.99247
_cell_volume       369.00980
_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 0.59173 0.09208 0.81653 1.00000
  La2 La 0.26854 0.26848 0.46295 1.00000
  La3 La 0.73143 0.73146 0.53719 1.00000
  La4 La 0.40830 0.90796 0.18347 1.00000
  Pm1 Pm 0.13660 0.63699 0.72693 1.00000
  Pm2 Pm 0.86348 0.36308 0.27299 1.00000
  Pm3 Pm 0.00001 0.00002 0.99999 1.00000
  Tm1 Tm 0.54536 0.54548 0.91017 1.00000
  Tm2 Tm 0.45469 0.45462 0.08973 1.00000
  Tm3 Tm 0.31842 0.81798 0.36366 1.00000
  Tm4 Tm 0.68158 0.18201 0.63640 1.00000
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