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Ca3Pr2ThTe6

Alexandria ALEX

Alex-ID: agm004615397 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Pr2ThTe6
Alex-ID
agm004615397
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
387.05
ų
Cell a
4.4194
Å
Cell b
9.1709
Å
Cell c
10.1822
Å
α angle
105.70
°
β angle
102.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Pr2ThTe6
Ca
3.00 · 25.0%
Pr
2.00 · 16.7%
Th
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0583
eV/atom
Formation energy
-1.4309
eV/atom
Corrected total energy
-59.0172
eV
Raw total energy
-59.0172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0781
eV
DOS at Fermi level
6.7728
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

PrTe CaTe ThTe

Computed at

2022-06-26 15:58:00.920566

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: agm004615397).

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 agm004615397
data_agm004615397
_cell_length_a     4.41936
_cell_length_b     9.17091
_cell_length_c     10.18218
_cell_angle_alpha  105.70134
_cell_angle_beta   102.53374
_cell_angle_gamma  90.00000
_cell_volume       387.05411
_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 0.50000 0.00000 1.00000
  Ca2 Ca 0.83150 0.17146 0.66300 1.00000
  Ca3 Ca 0.16850 0.82854 0.33700 1.00000
  Pr1 Pr 0.83722 0.67638 0.67445 1.00000
  Pr2 Pr 0.16278 0.32362 0.32555 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.33270 0.92763 0.66541 1.00000
  Te2 Te 0.66648 0.58302 0.33295 1.00000
  Te3 Te 0.66730 0.07237 0.33459 1.00000
  Te4 Te 0.99564 0.25184 0.99128 1.00000
  Te5 Te 0.00436 0.74816 0.00872 1.00000
  Te6 Te 0.33352 0.41698 0.66705 1.00000
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