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Ca3PmTe4

Alexandria ALEX

Alex-ID: agm017680183 · Space group: R-3m (#166)

Basic Information

Formula
Ca3PmTe4
Alex-ID
agm017680183
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
257.76
ų
Cell a
14.9887
Å
Cell b
14.9887
Å
Cell c
14.9887
Å
α angle
17.23
°
β angle
17.23
°
γ angle
17.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3PmTe4
Ca
3.00 · 37.5%
Pm
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-1.5775
eV/atom
Corrected total energy
-35.9435
eV
Raw total energy
-35.9435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5236
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_414_spg166

Decomposition

PmTe CaTe

Computed at

2025-03-10 16:17:35

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: agm017680183).

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 agm017680183
data_agm017680183
_cell_length_a     14.98874
_cell_length_b     14.98874
_cell_length_c     14.98874
_cell_angle_alpha  17.22863
_cell_angle_beta   17.22863
_cell_angle_gamma  17.22863
_cell_volume       257.75812
_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 0.24998 0.24998 0.24998 1.00000
  Ca2 Ca 0.50000 0.50000 0.50000 1.00000
  Ca3 Ca 0.75002 0.75002 0.75002 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.37528 0.37528 0.37528 1.00000
  Te2 Te 0.12482 0.12482 0.12482 1.00000
  Te3 Te 0.62472 0.62472 0.62472 1.00000
  Te4 Te 0.87518 0.87518 0.87518 1.00000
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