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Ce2Pm3ErTe6

Alexandria ALEX

Alex-ID: agm048890977 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Pm3ErTe6
Alex-ID
agm048890977
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
373.57
ų
Cell a
7.6850
Å
Cell b
7.6850
Å
Cell c
7.7512
Å
α angle
80.48
°
β angle
99.52
°
γ angle
59.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pm3ErTe6
Ce
2.00 · 16.7%
Pm
3.00 · 25.0%
Er
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-1.3669
eV/atom
Corrected total energy
-65.9356
eV
Raw total energy
-65.9356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
18.0129
Total magnetisation
2.2157
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

CePmTe2 PmErTe2

Computed at

2025-03-13 02:25:57

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: agm048890977).

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 agm048890977
data_agm048890977
_cell_length_a     7.68499
_cell_length_b     7.68499
_cell_length_c     7.75118
_cell_angle_alpha  80.47728
_cell_angle_beta   99.52272
_cell_angle_gamma  59.87801
_cell_volume       373.57094
_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
  Ce1 Ce 0.33463 0.33463 0.50000 1.00000
  Ce2 Ce 0.66537 0.66537 0.50000 1.00000
  Pm1 Pm 0.17111 0.17111 0.00000 1.00000
  Pm2 Pm 0.82889 0.82889 0.00000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.40643 0.91907 0.74496 1.00000
  Te2 Te 0.24085 0.75915 0.24936 1.00000
  Te3 Te 0.59357 0.08093 0.25504 1.00000
  Te4 Te 0.08093 0.59357 0.74496 1.00000
  Te5 Te 0.75915 0.24085 0.75064 1.00000
  Te6 Te 0.91907 0.40643 0.25504 1.00000
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