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CsTmSeBr2O3

Alexandria ALEX

Alex-ID: agm010886604 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CsTmSeBr2O3
Alex-ID
agm010886604
Elements
5
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
439.75
ų
Cell a
6.6844
Å
Cell b
6.9656
Å
Cell c
9.6923
Å
α angle
95.05
°
β angle
101.92
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTmSeBr2O3
Cs
2.00 · 12.5%
Tm
2.00 · 12.5%
Se
2.00 · 12.5%
Br
4.00 · 25.0%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1701
eV/atom
Corrected total energy
-88.8001
eV
Raw total energy
-84.5864
eV

Electronic Structure

Indirect band gap
3.9035
eV
Direct band gap
3.9210
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E3_12_spg2

Decomposition

CsTmSeBr2O3

Computed at

2025-02-06 04:38:17

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: agm010886604).

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 agm010886604
data_agm010886604
_cell_length_a     6.68443
_cell_length_b     6.96556
_cell_length_c     9.69229
_cell_angle_alpha  95.04646
_cell_angle_beta   101.92288
_cell_angle_gamma  90.05849
_cell_volume       439.74842
_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 0.75107 0.72511 0.60665 1.00000
  Cs2 Cs 0.24893 0.27489 0.39335 1.00000
  Tm1 Tm 0.63667 0.25241 0.01320 1.00000
  Tm2 Tm 0.36333 0.74759 0.98680 1.00000
  Se1 Se 0.86043 0.75986 0.07749 1.00000
  Se2 Se 0.13957 0.24014 0.92251 1.00000
  Br1 Br 0.72353 0.29837 0.30934 1.00000
  Br2 Br 0.27647 0.70163 0.69066 1.00000
  Br3 Br 0.37220 0.77817 0.27767 1.00000
  Br4 Br 0.62780 0.22183 0.72233 1.00000
  O1 O 0.67702 0.57547 0.01621 1.00000
  O2 O 0.32298 0.42453 0.98379 1.00000
  O3 O 0.67689 0.93012 0.01798 1.00000
  O4 O 0.32311 0.06988 0.98202 1.00000
  O5 O 0.98696 0.25349 0.04325 1.00000
  O6 O 0.01304 0.74651 0.95675 1.00000
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