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NaTm(GeBr4)2

Alexandria ALEX

Alex-ID: agm004898321 · Space group: P-1 (#2)

Basic Information

Formula
NaTm(GeBr4)2
Alex-ID
agm004898321
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
392.32
ų
Cell a
7.0006
Å
Cell b
6.5941
Å
Cell c
8.5083
Å
α angle
89.30
°
β angle
88.46
°
γ angle
87.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTm(GeBr4)2
Na
1.00 · 8.3%
Tm
1.00 · 8.3%
Ge
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-1.1284
eV/atom
Corrected total energy
-41.9485
eV
Raw total energy
-41.9485
eV

Electronic Structure

Indirect band gap
2.8547
eV
Direct band gap
2.8728
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Na2GeBr4 TmBr3 GeBr2

Computed at

2023-01-01 22:23:14.394208

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: agm004898321).

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 agm004898321
data_agm004898321
_cell_length_a     7.00065
_cell_length_b     6.59407
_cell_length_c     8.50833
_cell_angle_alpha  89.30316
_cell_angle_beta   88.46256
_cell_angle_gamma  87.84535
_cell_volume       392.32461
_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 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.47123 0.47229 0.74346 1.00000
  Ge2 Ge 0.52877 0.52771 0.25654 1.00000
  Br1 Br 0.17400 0.77345 0.23516 1.00000
  Br2 Br 0.67950 0.75663 0.01941 1.00000
  Br3 Br 0.85014 0.24941 0.23799 1.00000
  Br4 Br 0.82600 0.22655 0.76484 1.00000
  Br5 Br 0.32050 0.24337 0.98059 1.00000
  Br6 Br 0.14986 0.75059 0.76201 1.00000
  Br7 Br 0.65228 0.72422 0.48409 1.00000
  Br8 Br 0.34772 0.27578 0.51591 1.00000
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