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Ca3Pm3MgTe8

Alexandria ALEX

Alex-ID: agm004699451 · Space group: R-3m (#166)

Basic Information

Formula
Ca3Pm3MgTe8
Alex-ID
agm004699451
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
505.49
ų
Cell a
8.8960
Å
Cell b
8.8961
Å
Cell c
8.9876
Å
α angle
119.66
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Pm3MgTe8
Ca
3.00 · 20.0%
Pm
3.00 · 20.0%
Mg
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-1.4143
eV/atom
Corrected total energy
-68.1999
eV
Raw total energy
-68.1999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1252
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Pm2Te3 Pm5Te6 CaTe MgTe

Computed at

2023-02-08 21:59:53.204308

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: agm004699451).

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 agm004699451
data_agm004699451
_cell_length_a     8.89598
_cell_length_b     8.89606
_cell_length_c     8.98763
_cell_angle_alpha  119.66305
_cell_angle_beta   89.99977
_cell_angle_gamma  120.00097
_cell_volume       505.48642
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.50000 0.00000 1.00000
  Ca3 Ca 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.24960 0.49920 0.24880 1.00000
  Te2 Te 0.75040 0.50080 0.75120 1.00000
  Te3 Te 0.75846 0.51692 0.25974 1.00000
  Te4 Te 0.24154 0.48308 0.74026 1.00000
  Te5 Te 0.75847 0.00128 0.25975 1.00000
  Te6 Te 0.24153 0.99872 0.74025 1.00000
  Te7 Te 0.24281 0.00128 0.25975 1.00000
  Te8 Te 0.75719 0.99872 0.74025 1.00000
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