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Ce11Te16

Alexandria ALEX

Alex-ID: agm017132821 · Space group: P-4 (#81)

Basic Information

Formula
Ce11Te16
Alex-ID
agm017132821
Elements
2
Sites
27
Space group
P-4 (#81)
Crystal system
tetragonal
Volume
866.43
ų
Cell a
9.5178
Å
Cell b
9.5181
Å
Cell c
9.5642
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce11Te16
Ce
11.00 · 40.7%
Te
16.00 · 59.3%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-1.3713
eV/atom
Corrected total energy
-152.5648
eV
Raw total energy
-152.5648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
83.6906
Total magnetisation
3.5212
μB

Additional Information

Prototype ID

A11B16_2_spg115

Decomposition

Ce2Te3 Ce3Te4

Computed at

2025-03-13 02:53:47.005625

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: agm017132821).

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 agm017132821
data_agm017132821
_cell_length_a     9.51779
_cell_length_b     9.51806
_cell_length_c     9.56418
_cell_angle_alpha  90.00132
_cell_angle_beta   89.99934
_cell_angle_gamma  89.99904
_cell_volume       866.42752
_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
  Ce1 Ce 0.37638 0.25352 0.36570 1.00000
  Ce2 Ce 0.50001 0.00001 0.75158 1.00000
  Ce3 Ce 0.74648 0.37649 0.63429 1.00000
  Ce4 Ce 0.62361 0.74649 0.36569 1.00000
  Ce5 Ce 0.74485 0.12665 0.12194 1.00000
  Ce6 Ce 0.87327 0.74477 0.87809 1.00000
  Ce7 Ce 0.99999 0.50000 0.24843 1.00000
  Ce8 Ce 0.25513 0.87336 0.12193 1.00000
  Ce9 Ce 0.12672 0.25521 0.87808 1.00000
  Ce10 Ce 0.25353 0.62350 0.63429 1.00000
  Ce11 Ce 0.00002 0.99999 0.50004 1.00000
  Te1 Te 0.32070 0.57953 0.30944 1.00000
  Te2 Te 0.42177 0.17473 0.04307 1.00000
  Te3 Te 0.32554 0.92721 0.45022 1.00000
  Te4 Te 0.67449 0.07280 0.45024 1.00000
  Te5 Te 0.67929 0.42050 0.30946 1.00000
  Te6 Te 0.42051 0.32067 0.69057 1.00000
  Te7 Te 0.57821 0.82527 0.04307 1.00000
  Te8 Te 0.82769 0.07523 0.79858 1.00000
  Te9 Te 0.57950 0.67932 0.69056 1.00000
  Te10 Te 0.92724 0.67441 0.54975 1.00000
  Te11 Te 0.82525 0.42172 0.95694 1.00000
  Te12 Te 0.17472 0.57828 0.95693 1.00000
  Te13 Te 0.17233 0.92476 0.79857 1.00000
  Te14 Te 0.92476 0.82766 0.20140 1.00000
  Te15 Te 0.07277 0.32558 0.54974 1.00000
  Te16 Te 0.07523 0.17234 0.20141 1.00000
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