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HEAS Data Platform · Materials Science Database

Er5AgTe5

Alexandria ALEX

Alex-ID: agm003673487 · Space group: C2/m (#12)

Basic Information

Formula
Er5AgTe5
Alex-ID
agm003673487
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.75
ų
Cell a
6.1134
Å
Cell b
7.4518
Å
Cell c
8.5560
Å
α angle
106.98
°
β angle
90.00
°
γ angle
114.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5AgTe5
Er
5.00 · 45.5%
Ag
1.00 · 9.1%
Te
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0866
eV/atom
Formation energy
-1.0893
eV/atom
Corrected total energy
-53.3562
eV
Raw total energy
-53.3562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
8.9809
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Er5Te6 ErAg2 ErAg

Computed at

2022-04-09 10:35:08.724947

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: agm003673487).

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 agm003673487
data_agm003673487
_cell_length_a     6.11335
_cell_length_b     7.45177
_cell_length_c     8.55596
_cell_angle_alpha  106.98013
_cell_angle_beta   90.00000
_cell_angle_gamma  114.21707
_cell_volume       336.75077
_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 0.83842 0.67683 0.16409 1.00000
  Er2 Er 0.83890 0.67779 0.67158 1.00000
  Er3 Er 0.50000 0.00000 0.00000 1.00000
  Er4 Er 0.16110 0.32221 0.32842 1.00000
  Er5 Er 0.16158 0.32317 0.83591 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.67202 0.34403 0.33618 1.00000
  Te2 Te 0.66487 0.32973 0.82737 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Te4 Te 0.33513 0.67027 0.17263 1.00000
  Te5 Te 0.32798 0.65597 0.66382 1.00000
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