Navigation

HEAS Data Platform · Materials Science Database

Ca3Pm(DyTe3)2

Alexandria ALEX

Alex-ID: agm004615487 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Pm(DyTe3)2
Alex-ID
agm004615487
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
372.08
ų
Cell a
7.6358
Å
Cell b
7.6358
Å
Cell c
7.7931
Å
α angle
99.43
°
β angle
99.43
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Pm(DyTe3)2
Ca
3.00 · 25.0%
Pm
1.00 · 8.3%
Dy
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-1.4702
eV/atom
Corrected total energy
-56.4568
eV
Raw total energy
-56.4568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

PmDyTe2 CaTe DyTe

Computed at

2022-06-26 15:49:29.365314

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: agm004615487).

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 agm004615487
data_agm004615487
_cell_length_a     7.63582
_cell_length_b     7.63582
_cell_length_c     7.79310
_cell_angle_alpha  99.42947
_cell_angle_beta   99.42947
_cell_angle_gamma  119.93179
_cell_volume       372.08432
_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 0.16407 0.83593 0.50000 1.00000
  Ca2 Ca 0.83593 0.16407 0.50000 1.00000
  Ca3 Ca 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.33231 0.66769 0.00000 1.00000
  Dy2 Dy 0.66769 0.33231 0.00000 1.00000
  Te1 Te 0.91696 0.57770 0.75170 1.00000
  Te2 Te 0.74225 0.74225 0.24619 1.00000
  Te3 Te 0.08304 0.42230 0.24830 1.00000
  Te4 Te 0.57770 0.91696 0.75170 1.00000
  Te5 Te 0.25775 0.25775 0.75381 1.00000
  Te6 Te 0.42230 0.08304 0.24830 1.00000
Get direct link