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NaTmCu2F8

Alexandria ALEX

Alex-ID: agm063402197 · Space group: I422 (#97)

Basic Information

Formula
NaTmCu2F8
Alex-ID
agm063402197
Elements
4
Sites
12
Space group
I422 (#97)
Crystal system
tetragonal
Volume
150.97
ų
Cell a
6.3999
Å
Cell b
6.3999
Å
Cell c
6.3999
Å
α angle
129.80
°
β angle
129.80
°
γ angle
73.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTmCu2F8
Na
1.00 · 8.3%
Tm
1.00 · 8.3%
Cu
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.9386
eV/atom
Corrected total energy
-60.6108
eV
Raw total energy
-60.6108
eV

Electronic Structure

Indirect band gap
0.8810
eV
Direct band gap
0.8810
eV
DOS at Fermi level
-0.0371
Total magnetisation
1.8751
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

NaTmCu2F8

Computed at

2025-01-17 23:39:13

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: agm063402197).

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 agm063402197
data_agm063402197
_cell_length_a     6.39992
_cell_length_b     6.39992
_cell_length_c     6.39992
_cell_angle_alpha  129.79714
_cell_angle_beta   129.79714
_cell_angle_gamma  73.73128
_cell_volume       150.96763
_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
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.75000 0.25000 0.50000 1.00000
  Cu2 Cu 0.25000 0.75000 0.50000 1.00000
  F1 F 0.04466 0.18727 0.47147 1.00000
  F2 F 0.71581 0.57319 0.52853 1.00000
  F3 F 0.57319 0.04466 0.85739 1.00000
  F4 F 0.95534 0.42681 0.14261 1.00000
  F5 F 0.18727 0.71581 0.14261 1.00000
  F6 F 0.28419 0.81273 0.85739 1.00000
  F7 F 0.42681 0.28419 0.47147 1.00000
  F8 F 0.81273 0.95534 0.52853 1.00000
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