Sr2Er19(CoBr12)3

Alexandria ALEX

Alex-ID: agm009297401 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Sr2Er19(CoBr12)3

Alex-ID

agm009297401

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

1,941.58

Å³

Cell a

9.1239

Cell b

9.1165

Cell c

24.3553

α angle

92.34

β angle

92.30

γ angle

106.14

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr2Er19(CoBr12)3

2.00 · 3.3%

19.00 · 31.7%

3.00 · 5.0%

36.00 · 60.0%

Energy & Stability

Energy above hull

0.0003

eV/atom

Formation energy

-1.5978

eV/atom

Corrected total energy

-267.5363

Raw total energy

-267.5363

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0050

DOS at Fermi level

31.4257

Total magnetisation

1.7005

μB

Additional Information

Prototype ID

A2B3C19D36_0_spg2

Decomposition

SrEr6CoBr12 Er7CoBr12

Computed at

2024-11-07 19:33:30.685735

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: agm009297401).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm009297401
data_agm009297401
_cell_length_a     9.12386
_cell_length_b     9.11652
_cell_length_c     24.35531
_cell_angle_alpha  92.34163
_cell_angle_beta   92.29931
_cell_angle_gamma  106.13725
_cell_volume       1941.57929
_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
  Sr1 Sr 0.15863 0.15962 0.83331 1.00000
  Sr2 Sr 0.84137 0.84038 0.16669 1.00000
  Er1 Er 0.57951 0.50042 0.89946 1.00000
  Er2 Er 0.25795 0.17826 0.23638 1.00000
  Er3 Er 0.90819 0.83117 0.56536 1.00000
  Er4 Er 0.40955 0.20816 0.99494 1.00000
  Er5 Er 0.08607 0.88236 0.32870 1.00000
  Er6 Er 0.73331 0.53277 0.65862 1.00000
  Er7 Er 0.23151 0.51444 0.96797 1.00000
  Er8 Er 0.91040 0.18838 0.30338 1.00000
  Er9 Er 0.55793 0.84087 0.63217 1.00000
  Er10 Er 0.74205 0.82174 0.76362 1.00000
  Er11 Er 0.42049 0.49958 0.10054 1.00000
  Er12 Er 0.09181 0.16883 0.43464 1.00000
  Er13 Er 0.91393 0.11764 0.67130 1.00000
  Er14 Er 0.59045 0.79184 0.00506 1.00000
  Er15 Er 0.26669 0.46723 0.34138 1.00000
  Er16 Er 0.08960 0.81162 0.69662 1.00000
  Er17 Er 0.76849 0.48556 0.03203 1.00000
  Er18 Er 0.44207 0.15913 0.36783 1.00000
  Er19 Er 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.82250 0.82429 0.66386 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Co3 Co 0.17750 0.17571 0.33614 1.00000
  Br1 Br 0.28103 0.50690 0.85149 1.00000
  Br2 Br 0.96046 0.18650 0.18689 1.00000
  Br3 Br 0.60094 0.81899 0.51177 1.00000
  Br4 Br 0.47944 0.17286 0.87930 1.00000
  Br5 Br 0.15972 0.84971 0.21353 1.00000
  Br6 Br 0.79195 0.49711 0.53789 1.00000
  Br7 Br 0.09959 0.18206 0.95568 1.00000
  Br8 Br 0.77557 0.85534 0.28856 1.00000
  Br9 Br 0.42162 0.50070 0.60961 1.00000
  Br10 Br 0.03954 0.81350 0.81311 1.00000
  Br11 Br 0.71897 0.49310 0.14851 1.00000
  Br12 Br 0.39906 0.18101 0.48823 1.00000
  Br13 Br 0.84028 0.15029 0.78647 1.00000
  Br14 Br 0.52056 0.82714 0.12070 1.00000
  Br15 Br 0.20805 0.50289 0.46211 1.00000
  Br16 Br 0.22443 0.14466 0.71144 1.00000
  Br17 Br 0.90041 0.81794 0.04432 1.00000
  Br18 Br 0.57838 0.49930 0.39039 1.00000
  Br19 Br 0.67781 0.82345 0.89005 1.00000
  Br20 Br 0.35853 0.50312 0.22717 1.00000
  Br21 Br 0.00479 0.15597 0.55661 1.00000
  Br22 Br 0.01814 0.47424 0.68615 1.00000
  Br23 Br 0.69434 0.15028 0.02410 1.00000
  Br24 Br 0.37100 0.82462 0.36055 1.00000
  Br25 Br 0.42238 0.81890 0.73608 1.00000
  Br26 Br 0.10306 0.50270 0.07347 1.00000
  Br27 Br 0.77623 0.17306 0.40874 1.00000
  Br28 Br 0.64147 0.49688 0.77283 1.00000
  Br29 Br 0.32219 0.17655 0.10995 1.00000
  Br30 Br 0.99521 0.84403 0.44339 1.00000
  Br31 Br 0.30566 0.84972 0.97590 1.00000
  Br32 Br 0.98186 0.52576 0.31385 1.00000
  Br33 Br 0.62900 0.17538 0.63945 1.00000
  Br34 Br 0.89694 0.49730 0.92653 1.00000
  Br35 Br 0.57762 0.18110 0.26392 1.00000
  Br36 Br 0.22377 0.82694 0.59126 1.00000

Get direct link