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PmPr3(SmTe3)2

Alexandria ALEX

Alex-ID: agm004616699 · Space group: C2/m (#12)

Basic Information

Formula
PmPr3(SmTe3)2
Alex-ID
agm004616699
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.43
ų
Cell a
4.4650
Å
Cell b
9.0414
Å
Cell c
10.0417
Å
α angle
103.09
°
β angle
102.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr3(SmTe3)2
Pm
1.00 · 8.3%
Pr
3.00 · 25.0%
Sm
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-1.4150
eV/atom
Corrected total energy
-64.3797
eV
Raw total energy
-64.3797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
6.3534
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

PmTe PrTe SmTe

Computed at

2022-06-30 13:07:20.760239

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: agm004616699).

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 agm004616699
data_agm004616699
_cell_length_a     4.46499
_cell_length_b     9.04140
_cell_length_c     10.04174
_cell_angle_alpha  103.08676
_cell_angle_beta   102.84544
_cell_angle_gamma  90.00000
_cell_volume       384.43155
_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
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.83399 0.16725 0.66798 1.00000
  Pr3 Pr 0.16601 0.83275 0.33202 1.00000
  Sm1 Sm 0.83356 0.66761 0.66712 1.00000
  Sm2 Sm 0.16644 0.33239 0.33288 1.00000
  Te1 Te 0.33415 0.91289 0.66830 1.00000
  Te2 Te 0.66834 0.57895 0.33668 1.00000
  Te3 Te 0.66585 0.08711 0.33170 1.00000
  Te4 Te 0.00181 0.24754 0.00363 1.00000
  Te5 Te 0.99819 0.75246 0.99637 1.00000
  Te6 Te 0.33166 0.42105 0.66332 1.00000
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