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Ca2(PmTe2)3

Alexandria ALEX

Alex-ID: agm005604412 · Space group: C2/m (#12)

Basic Information

Formula
Ca2(PmTe2)3
Alex-ID
agm005604412
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
381.32
ų
Cell a
7.7193
Å
Cell b
7.7159
Å
Cell c
7.8280
Å
α angle
80.54
°
β angle
70.82
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2(PmTe2)3
Ca
2.00 · 18.2%
Pm
3.00 · 27.3%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-1.5194
eV/atom
Corrected total energy
-53.8193
eV
Raw total energy
-53.8193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_107_spg12

Decomposition

Pm2Te3 Pm5Te6 CaTe

Computed at

2023-06-12 08:32:58.982992

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: agm005604412).

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 agm005604412
data_agm005604412
_cell_length_a     7.71933
_cell_length_b     7.71590
_cell_length_c     7.82804
_cell_angle_alpha  80.54172
_cell_angle_beta   70.82146
_cell_angle_gamma  59.98531
_cell_volume       381.31823
_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 0.16680 0.66640 0.50000 1.00000
  Ca2 Ca 0.83320 0.33360 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.33343 0.33313 1.00000 1.00000
  Pm3 Pm 0.66657 0.66687 0.00000 1.00000
  Te1 Te 0.41675 0.66844 0.74944 1.00000
  Te2 Te 0.74861 0.00000 0.74879 1.00000
  Te3 Te 0.08519 0.33156 0.74944 1.00000
  Te4 Te 0.25139 1.00000 0.25121 1.00000
  Te5 Te 0.58325 0.33156 0.25056 1.00000
  Te6 Te 0.91481 0.66844 0.25056 1.00000
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