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BaTcIr

Alexandria ALEX

Alex-ID: agm003149014 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
BaTcIr
Alex-ID
agm003149014
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
207.00
ų
Cell a
9.4194
Å
Cell b
4.7797
Å
Cell c
5.2487
Å
α angle
118.53
°
β angle
94.09
°
γ angle
89.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTcIr
Ir
2.00 · 33.3%
Ba
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4158
eV/atom
Formation energy
0.1934
eV/atom
Corrected total energy
-41.1391
eV
Raw total energy
-41.1391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0559
eV
DOS at Fermi level
6.1486
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

ABC_1341_spg1

Decomposition

Ba6Ir Tc3Ir TcIr

Computed at

2015-04-18 03:22:28

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: agm003149014).

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 agm003149014
data_agm003149014
_cell_length_a     9.41943
_cell_length_b     4.77969
_cell_length_c     5.24874
_cell_angle_alpha  118.52655
_cell_angle_beta   94.09432
_cell_angle_gamma  89.53877
_cell_volume       206.99833
_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
  Ir1 Ir 0.07683 0.53680 0.13556 1.00000
  Ir2 Ir 0.03368 0.66202 0.68995 1.00000
  Ba1 Ba 0.33933 0.99155 0.08692 1.00000
  Ba2 Ba 0.77119 0.20726 0.73858 1.00000
  Tc1 Tc 0.99295 0.08888 0.20656 1.00000
  Tc2 Tc 0.11760 0.10996 0.61902 1.00000
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