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Tm7BeBr12

Alexandria ALEX

Alex-ID: agm005804089 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Tm7BeBr12
Alex-ID
agm005804089
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
591.02
ų
Cell a
8.9719
Å
Cell b
8.9719
Å
Cell c
8.9719
Å
α angle
107.62
°
β angle
107.62
°
γ angle
107.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm7BeBr12
Tm
7.00 · 35.0%
Be
1.00 · 5.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
-1.4639
eV/atom
Corrected total energy
-84.3801
eV
Raw total energy
-84.3801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6902
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB7C12_48_spg148

Decomposition

TmBe13 Tm TmBr3

Computed at

2023-07-15 11:08:08.105432

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: agm005804089).

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 agm005804089
data_agm005804089
_cell_length_a     8.97192
_cell_length_b     8.97192
_cell_length_c     8.97192
_cell_angle_alpha  107.61804
_cell_angle_beta   107.61803
_cell_angle_gamma  107.61803
_cell_volume       591.02098
_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 0.96723 0.68682 0.89443 1.00000
  Tm2 Tm 0.31318 0.10557 0.03277 1.00000
  Tm3 Tm 0.10557 0.03277 0.31318 1.00000
  Tm4 Tm 0.50000 0.50000 0.50000 1.00000
  Tm5 Tm 0.89443 0.96723 0.68682 1.00000
  Tm6 Tm 0.68682 0.89443 0.96723 1.00000
  Tm7 Tm 0.03277 0.31318 0.10557 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.92410 0.31675 0.77449 1.00000
  Br2 Br 0.68325 0.22551 0.07590 1.00000
  Br3 Br 0.47129 0.15984 0.39125 1.00000
  Br4 Br 0.84016 0.60875 0.52871 1.00000
  Br5 Br 0.22551 0.07590 0.68325 1.00000
  Br6 Br 0.60875 0.52871 0.84016 1.00000
  Br7 Br 0.39125 0.47129 0.15984 1.00000
  Br8 Br 0.77449 0.92410 0.31675 1.00000
  Br9 Br 0.15984 0.39125 0.47129 1.00000
  Br10 Br 0.52871 0.84016 0.60875 1.00000
  Br11 Br 0.31675 0.77449 0.92410 1.00000
  Br12 Br 0.07590 0.68325 0.22551 1.00000
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