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CaCe3(PmTe3)2

Alexandria ALEX

Alex-ID: agm004615447 · Space group: C2/m (#12)

Basic Information

Formula
CaCe3(PmTe3)2
Alex-ID
agm004615447
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
383.62
ų
Cell a
4.4603
Å
Cell b
9.0298
Å
Cell c
10.0643
Å
α angle
103.59
°
β angle
102.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCe3(PmTe3)2
Ca
1.00 · 8.3%
Ce
3.00 · 25.0%
Pm
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-1.4193
eV/atom
Corrected total energy
-65.1870
eV
Raw total energy
-65.1870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
22.8545
Total magnetisation
-3.7759
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ce3PmTe4 CePmTe2 CaTe

Computed at

2022-06-26 17:52:25.600587

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: agm004615447).

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 agm004615447
data_agm004615447
_cell_length_a     4.46028
_cell_length_b     9.02985
_cell_length_c     10.06434
_cell_angle_alpha  103.59125
_cell_angle_beta   102.80235
_cell_angle_gamma  90.00000
_cell_volume       383.62234
_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 0.00000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.83219 0.16769 0.66438 1.00000
  Ce3 Ce 0.16781 0.83231 0.33562 1.00000
  Pm1 Pm 0.83001 0.66013 0.66002 1.00000
  Pm2 Pm 0.16999 0.33987 0.33998 1.00000
  Te1 Te 0.33548 0.91511 0.67097 1.00000
  Te2 Te 0.66562 0.58289 0.33124 1.00000
  Te3 Te 0.66452 0.08489 0.32903 1.00000
  Te4 Te 0.00140 0.24577 0.00281 1.00000
  Te5 Te 0.99860 0.75423 0.99719 1.00000
  Te6 Te 0.33438 0.41711 0.66876 1.00000
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