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CsTmMg2Br8

Alexandria ALEX

Alex-ID: agm004908718 · Space group: P-1 (#2)

Basic Information

Formula
CsTmMg2Br8
Alex-ID
agm004908718
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
437.26
ų
Cell a
6.9971
Å
Cell b
7.0953
Å
Cell c
9.9008
Å
α angle
72.28
°
β angle
74.29
°
γ angle
72.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTmMg2Br8
Cs
1.00 · 8.3%
Tm
1.00 · 8.3%
Mg
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0849
eV/atom
Formation energy
-1.6019
eV/atom
Corrected total energy
-41.1231
eV
Raw total energy
-41.1231
eV

Electronic Structure

Indirect band gap
3.7570
eV
Direct band gap
3.7637
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_292_spg12

Decomposition

Cs3Tm2Br9 TmBr3 MgBr2

Computed at

2023-01-01 22:22:46.714117

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: agm004908718).

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 agm004908718
data_agm004908718
_cell_length_a     6.99714
_cell_length_b     7.09526
_cell_length_c     9.90085
_cell_angle_alpha  72.28437
_cell_angle_beta   74.29241
_cell_angle_gamma  72.24281
_cell_volume       437.26456
_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
  Cs1 Cs 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.45539 0.44875 0.71406 1.00000
  Mg2 Mg 0.54461 0.55125 0.28594 1.00000
  Br1 Br 0.18003 0.70916 0.22385 1.00000
  Br2 Br 0.73111 0.76396 0.04432 1.00000
  Br3 Br 0.73192 0.21006 0.20044 1.00000
  Br4 Br 0.81997 0.29084 0.77615 1.00000
  Br5 Br 0.26889 0.23604 0.95568 1.00000
  Br6 Br 0.26808 0.78994 0.79956 1.00000
  Br7 Br 0.61816 0.69939 0.46749 1.00000
  Br8 Br 0.38184 0.30061 0.53251 1.00000
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