Er17(TeRu2)3
Alexandria ALEXAlex-ID: agm005268871 · Space group: P-1 (#2)
Basic Information
Formula
Er17(TeRu2)3
Alex-ID
agm005268871
Elements
3
Sites
52
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,302.06
ų
Cell a
3.9855
Å
Cell b
16.1577
Å
Cell c
20.3986
Å
α angle
95.11
°
β angle
95.61
°
γ angle
89.98
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Er17(TeRu2)3
Er
34.00 · 65.4%
Te
6.00 · 11.5%
Ru
12.00 · 23.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.6068
eV/atom
Corrected total energy
-316.8523
eV
Raw total energy
-316.8523
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
46.9380
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
A3B6C17_1_spg2
Decomposition
Er17(TeRu2)3
Computed at
2022-12-16 16:18:25.982863
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: agm005268871).
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 agm005268871
data_agm005268871
_cell_length_a 3.98549
_cell_length_b 16.15773
_cell_length_c 20.39861
_cell_angle_alpha 95.10781
_cell_angle_beta 95.61307
_cell_angle_gamma 89.97724
_cell_volume 1302.06175
_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
Er1 Er 0.73015 0.92929 0.45956 1.00000
Er2 Er 0.35505 0.07900 0.71089 1.00000
Er3 Er 0.73027 0.41468 0.46136 1.00000
Er4 Er 0.86619 0.90404 0.73306 1.00000
Er5 Er 0.81491 0.22108 0.63038 1.00000
Er6 Er 0.86912 0.40318 0.73890 1.00000
Er7 Er 0.18509 0.77892 0.36962 1.00000
Er8 Er 0.47245 0.16324 0.94484 1.00000
Er9 Er 0.55798 0.10908 0.11644 1.00000
Er10 Er 0.13088 0.59682 0.26110 1.00000
Er11 Er 0.55797 0.61085 0.11700 1.00000
Er12 Er 0.90627 0.22901 0.81236 1.00000
Er13 Er 0.52755 0.83676 0.05516 1.00000
Er14 Er 0.08982 0.26692 0.17934 1.00000
Er15 Er 0.36276 0.57905 0.72455 1.00000
Er16 Er 0.63724 0.42095 0.27545 1.00000
Er17 Er 0.64495 0.92100 0.28911 1.00000
Er18 Er 0.47436 0.66663 0.94998 1.00000
Er19 Er 0.69618 0.59818 0.39137 1.00000
Er20 Er 0.44202 0.89092 0.88356 1.00000
Er21 Er 0.70126 0.12439 0.40328 1.00000
Er22 Er 0.29874 0.87561 0.59672 1.00000
Er23 Er 0.17581 0.29082 0.35175 1.00000
Er24 Er 0.52564 0.33337 0.05002 1.00000
Er25 Er 0.00000 0.00000 0.00000 1.00000
Er26 Er 0.09373 0.77099 0.18764 1.00000
Er27 Er 0.82419 0.70918 0.64825 1.00000
Er28 Er 0.13381 0.09596 0.26694 1.00000
Er29 Er 0.91018 0.73308 0.82066 1.00000
Er30 Er 0.44203 0.38915 0.88300 1.00000
Er31 Er 0.26985 0.07071 0.54044 1.00000
Er32 Er 0.30382 0.40182 0.60863 1.00000
Er33 Er 0.00000 0.50000 0.00000 1.00000
Er34 Er 0.26973 0.58532 0.53864 1.00000
Te1 Te 0.75239 0.74622 0.50038 1.00000
Te2 Te 0.07326 0.45264 0.14694 1.00000
Te3 Te 0.24761 0.25378 0.49962 1.00000
Te4 Te 0.07551 0.95433 0.15214 1.00000
Te5 Te 0.92674 0.54736 0.85306 1.00000
Te6 Te 0.92449 0.04567 0.84786 1.00000
Ru1 Ru 0.97783 0.81209 0.95384 1.00000
Ru2 Ru 0.36112 0.27719 0.72284 1.00000
Ru3 Ru 0.02501 0.69188 0.05119 1.00000
Ru4 Ru 0.63888 0.72281 0.27716 1.00000
Ru5 Ru 0.19119 0.99486 0.38216 1.00000
Ru6 Ru 0.80881 0.00514 0.61784 1.00000
Ru7 Ru 0.63451 0.21991 0.26785 1.00000
Ru8 Ru 0.18607 0.47504 0.37255 1.00000
Ru9 Ru 0.02217 0.18791 0.04616 1.00000
Ru10 Ru 0.81393 0.52496 0.62745 1.00000
Ru11 Ru 0.36549 0.78009 0.73215 1.00000
Ru12 Ru 0.97499 0.30812 0.94881 1.00000
