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Sr3Ce(PmTe3)2

Alexandria ALEX

Alex-ID: agm004615141 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Ce(PmTe3)2
Alex-ID
agm004615141
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
413.17
ų
Cell a
7.8924
Å
Cell b
7.8924
Å
Cell c
8.0950
Å
α angle
99.36
°
β angle
99.36
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ce(PmTe3)2
Sr
3.00 · 25.0%
Ce
1.00 · 8.3%
Pm
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-1.5295
eV/atom
Corrected total energy
-57.7083
eV
Raw total energy
-57.7083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
11.5984
Total magnetisation
1.4977
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

CePmTe2 SrTe PmTe

Computed at

2022-06-29 21:08:12.321180

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: agm004615141).

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 agm004615141
data_agm004615141
_cell_length_a     7.89238
_cell_length_b     7.89238
_cell_length_c     8.09502
_cell_angle_alpha  99.36062
_cell_angle_beta   99.36062
_cell_angle_gamma  119.95081
_cell_volume       413.17247
_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 0.16650 0.83350 0.50000 1.00000
  Sr2 Sr 0.83350 0.16650 0.50000 1.00000
  Sr3 Sr 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.33349 0.66651 0.00000 1.00000
  Pm2 Pm 0.66651 0.33349 0.00000 1.00000
  Te1 Te 0.92011 0.58508 0.76010 1.00000
  Te2 Te 0.74493 0.74493 0.23960 1.00000
  Te3 Te 0.07989 0.41492 0.23990 1.00000
  Te4 Te 0.58508 0.92011 0.76010 1.00000
  Te5 Te 0.25507 0.25507 0.76040 1.00000
  Te6 Te 0.41492 0.07989 0.23990 1.00000
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