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LaDy2Tm7

Alexandria ALEX

Alex-ID: agm005855804 · Space group: P-1 (#2)

Basic Information

Formula
LaDy2Tm7
Alex-ID
agm005855804
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
309.57
ų
Cell a
6.1033
Å
Cell b
7.8844
Å
Cell c
7.8769
Å
α angle
90.06
°
β angle
104.87
°
γ angle
121.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaDy2Tm7
La
1.00 · 10.0%
Dy
2.00 · 20.0%
Tm
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
0.0283
eV/atom
Corrected total energy
-45.1524
eV
Raw total energy
-45.1524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
13.6997
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C7_328_spg2

Decomposition

DyTm5 LaDy4 LaTm2

Computed at

2023-07-26 07:45:40.264626

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: agm005855804).

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 agm005855804
data_agm005855804
_cell_length_a     6.10325
_cell_length_b     7.88441
_cell_length_c     7.87695
_cell_angle_alpha  90.06143
_cell_angle_beta   104.86522
_cell_angle_gamma  121.10518
_cell_volume       309.56752
_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
  Dy1 Dy 0.49869 0.69864 0.59848 1.00000
  Dy2 Dy 0.50131 0.30136 0.40152 1.00000
  Tm1 Tm 0.00035 0.79911 0.40113 1.00000
  Tm2 Tm 0.99965 0.20089 0.59887 1.00000
  Tm3 Tm 0.99971 0.59807 0.79841 1.00000
  Tm4 Tm 0.00029 0.40193 0.20159 1.00000
  Tm5 Tm 0.49991 0.89952 0.20154 1.00000
  Tm6 Tm 0.50009 0.10048 0.79846 1.00000
  Tm7 Tm 0.50000 0.50000 0.00000 1.00000
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