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Gd2TmF9

Alexandria ALEX

Alex-ID: agm101124385 · Space group: P1 (#1)

Basic Information

Formula
Gd2TmF9
Alex-ID
agm101124385
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
181.92
ų
Cell a
4.2965
Å
Cell b
6.8614
Å
Cell c
6.9742
Å
α angle
62.39
°
β angle
90.75
°
γ angle
87.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd2TmF9
Gd
2.00 · 16.7%
Tm
1.00 · 8.3%
F
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-4.4164
eV/atom
Corrected total energy
-98.4154
eV
Raw total energy
-98.4154
eV

Electronic Structure

Indirect band gap
4.3720
eV
Direct band gap
4.3929
eV
DOS at Fermi level
0.0000
Total magnetisation
13.9655
μB

Additional Information

Prototype ID

AB2C9_487_spg147

Decomposition

TmF3 GdF3

Computed at

2025-05-19 13:43:35

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: agm101124385).

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 agm101124385
data_agm101124385
_cell_length_a     4.29646
_cell_length_b     6.86141
_cell_length_c     6.97417
_cell_angle_alpha  62.39382
_cell_angle_beta   90.75279
_cell_angle_gamma  87.68783
_cell_volume       181.92474
_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
  Gd1 Gd 0.92537 0.67528 0.72618 1.00000
  Gd2 Gd 0.93993 0.34148 0.40862 1.00000
  Tm1 Tm 0.02737 0.04127 0.04265 1.00000
  F1 F 0.42980 0.69748 0.80349 1.00000
  F2 F 0.68075 0.58511 0.49406 1.00000
  F3 F 0.91779 0.35729 0.06287 1.00000
  F4 F 0.13657 0.34676 0.73110 1.00000
  F5 F 0.44706 0.26320 0.39044 1.00000
  F6 F 0.52496 0.03031 0.06067 1.00000
  F7 F 0.04484 0.69017 0.14948 1.00000
  F8 F 0.01523 0.96244 0.38820 1.00000
  F9 F 0.91033 0.00921 0.74226 1.00000
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