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BaMnTl3

Alexandria ALEX

Alex-ID: agm002289753 · Space group: I-4m2 (#119)

Basic Information

Formula
BaMnTl3
Alex-ID
agm002289753
Elements
3
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
154.37
ų
Cell a
4.9210
Å
Cell b
4.9211
Å
Cell c
7.2654
Å
α angle
109.80
°
β angle
109.84
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMnTl3
Tl
3.00 · 60.0%
Mn
1.00 · 20.0%
Ba
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2902
eV/atom
Formation energy
0.0475
eV/atom
Corrected total energy
-17.9534
eV
Raw total energy
-17.9534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
3.2544
Total magnetisation
4.1227
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

BaTl3 Mn

Computed at

2018-12-22 15:07:32

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: agm002289753).

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 agm002289753
data_agm002289753
_cell_length_a     4.92099
_cell_length_b     4.92106
_cell_length_c     7.26543
_cell_angle_alpha  109.79557
_cell_angle_beta   109.83579
_cell_angle_gamma  90.09893
_cell_volume       154.36609
_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
  Tl1 Tl 0.38128 0.38220 0.76295 1.00000
  Tl2 Tl 0.61886 0.61795 0.23704 1.00000
  Tl3 Tl 0.74929 0.24960 0.49999 1.00000
  Mn1 Mn 0.25041 0.75042 0.50004 1.00000
  Ba1 Ba 0.00006 0.99998 1.00000 1.00000
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