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TmAg4F7

Alexandria ALEX

Alex-ID: agm006068630 · Space group: C2/m (#12)

Basic Information

Formula
TmAg4F7
Alex-ID
agm006068630
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.72
ų
Cell a
4.1973
Å
Cell b
5.7641
Å
Cell c
8.7050
Å
α angle
99.01
°
β angle
103.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmAg4F7
Tm
1.00 · 8.3%
Ag
4.00 · 33.3%
F
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0704
eV/atom
Formation energy
-2.2315
eV/atom
Corrected total energy
-52.5981
eV
Raw total energy
-52.5981
eV

Electronic Structure

Indirect band gap
1.0311
eV
Direct band gap
1.1983
eV
DOS at Fermi level
-0.0380
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_282_spg12

Decomposition

AgF TmF3

Computed at

2023-08-13 08:18:07.158186

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: agm006068630).

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 agm006068630
data_agm006068630
_cell_length_a     4.19734
_cell_length_b     5.76414
_cell_length_c     8.70497
_cell_angle_alpha  99.01349
_cell_angle_beta   103.95041
_cell_angle_gamma  90.00040
_cell_volume       201.71572
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.40575 0.47018 0.81149 1.00000
  Ag2 Ag 0.59425 0.52982 0.18851 1.00000
  Ag3 Ag 0.27669 0.77370 0.55339 1.00000
  Ag4 Ag 0.72331 0.22630 0.44661 1.00000
  F1 F 0.10512 0.26493 0.21024 1.00000
  F2 F 0.89488 0.73507 0.78976 1.00000
  F3 F 0.92764 0.27206 0.85528 1.00000
  F4 F 0.07236 0.72794 0.14472 1.00000
  F5 F 0.72450 0.77098 0.44900 1.00000
  F6 F 0.50000 0.00000 0.00000 1.00000
  F7 F 0.27550 0.22902 0.55100 1.00000
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