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CePmTe4

Alexandria ALEX

Alex-ID: agm003754205 · Space group: I4_1/amd (#141)

Basic Information

Formula
CePmTe4
Alex-ID
agm003754205
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
420.70
ų
Cell a
7.3577
Å
Cell b
7.3577
Å
Cell c
9.3519
Å
α angle
113.16
°
β angle
113.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePmTe4
Ce
2.00 · 16.7%
Pm
2.00 · 16.7%
Te
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1703
eV/atom
Formation energy
-1.0707
eV/atom
Corrected total energy
-59.3507
eV
Raw total energy
-59.3507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5815
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_7_spg141

Decomposition

Pm2Te3 CeTe3 CeTe2

Computed at

2022-04-19 06:13:15.833925

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: agm003754205).

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 agm003754205
data_agm003754205
_cell_length_a     7.35772
_cell_length_b     7.35772
_cell_length_c     9.35194
_cell_angle_alpha  113.16491
_cell_angle_beta   113.16491
_cell_angle_gamma  90.00000
_cell_volume       420.69931
_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 0.25000 0.75000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.75000 0.25000 0.50000 1.00000
  Te1 Te 0.12890 0.12500 0.75000 1.00000
  Te2 Te 0.87500 0.87110 0.25000 1.00000
  Te3 Te 0.12890 0.62500 0.75000 1.00000
  Te4 Te 0.37500 0.37890 0.25000 1.00000
  Te5 Te 0.62110 0.12500 0.75000 1.00000
  Te6 Te 0.62110 0.62500 0.75000 1.00000
  Te7 Te 0.37500 0.87110 0.25000 1.00000
  Te8 Te 0.87500 0.37890 0.25000 1.00000
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