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Cs2Ce2PmTe6

Alexandria ALEX

Alex-ID: agm032193770 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Ce2PmTe6
Alex-ID
agm032193770
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
497.12
ų
Cell a
7.9295
Å
Cell b
7.9295
Å
Cell c
9.4999
Å
α angle
82.06
°
β angle
97.94
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ce2PmTe6
Cs
2.00 · 18.2%
Ce
2.00 · 18.2%
Pm
1.00 · 9.1%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3507
eV/atom
Corrected total energy
-52.0389
eV
Raw total energy
-52.0389
eV

Electronic Structure

Indirect band gap
0.0162
eV
Direct band gap
0.0172
eV
DOS at Fermi level
6.1367
Total magnetisation
1.0167
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Ce10Te19 Cs2(CeTe2)3 CsPmTe2 CeTe3

Computed at

2024-12-30 04:55:16

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: agm032193770).

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 agm032193770
data_agm032193770
_cell_length_a     7.92951
_cell_length_b     7.92951
_cell_length_c     9.49991
_cell_angle_alpha  82.06391
_cell_angle_beta   97.93609
_cell_angle_gamma  59.98820
_cell_volume       497.12061
_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
  Cs1 Cs 0.83401 0.83401 0.00000 1.00000
  Cs2 Cs 0.16599 0.16599 0.00000 1.00000
  Ce1 Ce 0.33335 0.33335 0.50000 1.00000
  Ce2 Ce 0.66665 0.66665 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.27362 0.72638 0.31012 1.00000
  Te2 Te 0.60132 0.06350 0.31029 1.00000
  Te3 Te 0.72638 0.27362 0.68988 1.00000
  Te4 Te 0.93650 0.39868 0.31029 1.00000
  Te5 Te 0.39868 0.93650 0.68971 1.00000
  Te6 Te 0.06350 0.60132 0.68971 1.00000
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