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Ca4Tb2AsRuO12

Alexandria ALEX

Alex-ID: agm011369895 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ca4Tb2AsRuO12
Alex-ID
agm011369895
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
262.39
ų
Cell a
5.6452
Å
Cell b
5.6467
Å
Cell c
9.9224
Å
α angle
91.25
°
β angle
105.89
°
γ angle
118.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Tb2AsRuO12
Ca
4.00 · 20.0%
Tb
2.00 · 10.0%
As
1.00 · 5.0%
Ru
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0616
eV/atom
Formation energy
-2.9121
eV/atom
Corrected total energy
-148.9382
eV
Raw total energy
-140.5107
eV

Electronic Structure

Indirect band gap
0.6679
eV
Direct band gap
0.7032
eV
DOS at Fermi level
-0.1826
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D4E12_49_spg12

Decomposition

Tb5(RuO6)2 Ca3(AsO4)2 Ca3RuO6 CaO Tb2O3

Computed at

2024-05-04 16:26:30.515349

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: agm011369895).

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 agm011369895
data_agm011369895
_cell_length_a     5.64523
_cell_length_b     5.64673
_cell_length_c     9.92240
_cell_angle_alpha  91.25165
_cell_angle_beta   105.88571
_cell_angle_gamma  118.70501
_cell_volume       262.38734
_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
  Ca1 Ca 0.26870 0.34912 0.11391 1.00000
  Ca2 Ca 0.26770 0.84310 0.61694 1.00000
  Ca3 Ca 0.73230 0.15690 0.38306 1.00000
  Ca4 Ca 0.73130 0.65088 0.88609 1.00000
  Tb1 Tb 0.99862 0.74928 0.24537 1.00000
  Tb2 Tb 0.00138 0.25072 0.75463 1.00000
  As1 As 0.50000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  O1 O 0.27747 0.20013 0.33249 1.00000
  O2 O 0.29520 0.70751 0.84299 1.00000
  O3 O 0.70480 0.29249 0.15701 1.00000
  O4 O 0.72253 0.79987 0.66751 1.00000
  O5 O 0.18359 0.85430 0.06524 1.00000
  O6 O 0.16797 0.35602 0.56984 1.00000
  O7 O 0.83203 0.64398 0.43016 1.00000
  O8 O 0.81641 0.14570 0.93476 1.00000
  O9 O 0.36784 0.72732 0.39150 1.00000
  O10 O 0.36431 0.20975 0.89600 1.00000
  O11 O 0.63569 0.79025 0.10400 1.00000
  O12 O 0.63216 0.27268 0.60850 1.00000
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