Tb3Cr2In5O15

Alexandria ALEX

Alex-ID: agm009463566 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Tb3Cr2In5O15

Alex-ID

agm009463566

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

358.68

Å³

Cell a

5.3467

Cell b

5.8021

Cell c

11.6343

α angle

90.54

β angle

90.13

γ angle

96.36

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tb3Cr2In5O15

3.00 · 12.0%

2.00 · 8.0%

5.00 · 20.0%

15.00 · 60.0%

Energy & Stability

Energy above hull

0.1650

eV/atom

Formation energy

-2.5124

eV/atom

Corrected total energy

-184.1758

Raw total energy

-169.6155

Electronic Structure

Indirect band gap

1.7884

Direct band gap

1.8387

DOS at Fermi level

0.0000

Total magnetisation

6.0000

μB

Additional Information

Prototype ID

A2B3C5D15_15_spg1

Decomposition

In2O3 TbCrO3 TbInO3

Computed at

2024-05-31 05:15:15.983544

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: agm009463566).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm009463566
data_agm009463566
_cell_length_a     5.34668
_cell_length_b     5.80214
_cell_length_c     11.63429
_cell_angle_alpha  90.53983
_cell_angle_beta   90.12763
_cell_angle_gamma  96.35833
_cell_volume       358.68342
_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
  Tb1 Tb 0.07222 0.29826 0.73182 1.00000
  Tb2 Tb 0.88440 0.70434 0.15958 1.00000
  Tb3 Tb 0.47277 0.50074 0.94899 1.00000
  Cr1 Cr 0.67176 0.06971 0.53993 1.00000
  Cr2 Cr 0.28063 0.87313 0.35612 1.00000
  In1 In 0.93354 0.17806 0.02002 1.00000
  In2 In 0.53714 0.98141 0.81550 1.00000
  In3 In 0.14013 0.78891 0.61603 1.00000
  In4 In 0.73491 0.55904 0.42833 1.00000
  In5 In 0.34026 0.35350 0.23634 1.00000
  O1 O 0.30017 0.64900 0.77758 1.00000
  O2 O 0.88261 0.41140 0.57547 1.00000
  O3 O 0.51005 0.19853 0.39340 1.00000
  O4 O 0.13687 0.02294 0.20678 1.00000
  O5 O 0.71717 0.84490 0.98525 1.00000
  O6 O 0.24282 0.15653 0.89736 1.00000
  O7 O 0.83062 0.95369 0.68617 1.00000
  O8 O 0.45183 0.77147 0.49962 1.00000
  O9 O 0.06832 0.56883 0.31823 1.00000
  O10 O 0.64920 0.35736 0.10824 1.00000
  O11 O 0.76336 0.30525 0.86415 1.00000
  O12 O 0.38457 0.11475 0.65398 1.00000
  O13 O 0.96495 0.91096 0.46241 1.00000
  O14 O 0.54981 0.69688 0.27797 1.00000
  O15 O 0.16167 0.48683 0.07714 1.00000

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