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La2CeTm4

Alexandria ALEX

Alex-ID: agm006065337 · Space group: R3m (#160)

Basic Information

Formula
La2CeTm4
Alex-ID
agm006065337
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
224.31
ų
Cell a
3.5776
Å
Cell b
3.5809
Å
Cell c
20.3155
Å
α angle
95.02
°
β angle
90.00
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2CeTm4
Tm
4.00 · 57.1%
Ce
1.00 · 14.3%
La
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0550
eV/atom
Formation energy
0.0491
eV/atom
Corrected total energy
-33.3313
eV
Raw total energy
-33.3313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
12.8333
Total magnetisation
-0.9420
μB

Additional Information

Prototype ID

AB2C4_3339_spg156

Decomposition

Ce LaTm2

Computed at

2023-10-04 15:14:39

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: agm006065337).

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 agm006065337
data_agm006065337
_cell_length_a     3.57765
_cell_length_b     3.58088
_cell_length_c     20.31550
_cell_angle_alpha  95.02379
_cell_angle_beta   90.00000
_cell_angle_gamma  119.97012
_cell_volume       224.30892
_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
  Tm1 Tm 0.90076 0.80152 0.94426 1.00000
  Tm2 Tm 0.43173 0.86346 0.52834 1.00000
  Tm3 Tm 0.00068 0.00135 0.24057 1.00000
  Tm4 Tm 0.52418 0.04836 0.80930 1.00000
  Ce1 Ce 0.80670 0.61340 0.66867 1.00000
  La1 La 0.62216 0.24431 0.09306 1.00000
  La2 La 0.71520 0.43040 0.38379 1.00000
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