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La2TmCu6H

Alexandria ALEX

Alex-ID: agm007646279 · Space group: C2/m (#12)

Basic Information

Formula
La2TmCu6H
Alex-ID
agm007646279
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
181.95
ų
Cell a
4.3022
Å
Cell b
5.7250
Å
Cell c
8.4467
Å
α angle
72.90
°
β angle
75.42
°
γ angle
67.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TmCu6H
La
2.00 · 20.0%
Tm
1.00 · 10.0%
Cu
6.00 · 60.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0936
eV/atom
Formation energy
-0.1789
eV/atom
Corrected total energy
-44.3152
eV
Raw total energy
-44.3152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
5.8294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_480_spg1

Decomposition

Tm2Cu7 TmCu2 LaH2 LaCu2

Computed at

2024-07-10 02:30:44.210659

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: agm007646279).

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 agm007646279
data_agm007646279
_cell_length_a     4.30216
_cell_length_b     5.72503
_cell_length_c     8.44670
_cell_angle_alpha  72.89572
_cell_angle_beta   75.41645
_cell_angle_gamma  67.96290
_cell_volume       181.94981
_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 0.33669 0.65679 0.66522 1.00000
  La2 La 0.66331 0.34321 0.33478 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.39443 0.96094 0.25214 1.00000
  Cu2 Cu 0.93969 0.77144 0.35294 1.00000
  Cu3 Cu 0.71878 0.61088 0.95156 1.00000
  Cu4 Cu 0.28122 0.38912 0.04844 1.00000
  Cu5 Cu 0.06031 0.22856 0.64706 1.00000
  Cu6 Cu 0.60557 0.03906 0.74786 1.00000
  H1 H 0.00000 0.50000 0.50000 1.00000
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