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Ca2SmTe4Pb

Alexandria ALEX

Alex-ID: agm004834992 · Space group: P2/m (#10)

Basic Information

Formula
Ca2SmTe4Pb
Alex-ID
agm004834992
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
263.09
ų
Cell a
4.4962
Å
Cell b
7.9003
Å
Cell c
7.8456
Å
α angle
109.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2SmTe4Pb
Ca
2.00 · 25.0%
Sm
1.00 · 12.5%
Te
4.00 · 50.0%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1078
eV/atom
Formation energy
-1.2184
eV/atom
Corrected total energy
-34.7499
eV
Raw total energy
-34.7499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1421
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Sm2Te3 CaTe Pb TePb

Computed at

2022-07-18 00:52:39.537700

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: agm004834992).

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 agm004834992
data_agm004834992
_cell_length_a     4.49618
_cell_length_b     7.90025
_cell_length_c     7.84562
_cell_angle_alpha  109.25507
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.09457
_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
  Ca1 Ca 0.50000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.50000 0.25620 0.25422 1.00000
  Te2 Te 0.50000 0.74380 0.74578 1.00000
  Te3 Te 0.00000 0.25242 0.74826 1.00000
  Te4 Te 0.00000 0.74758 0.25174 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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