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CePmTc

Alexandria ALEX

Alex-ID: agm005651536 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CePmTc
Alex-ID
agm005651536
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
171.30
ų
Cell a
4.2002
Å
Cell b
4.2010
Å
Cell c
11.4674
Å
α angle
100.53
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePmTc
Ce
2.00 · 33.3%
Pm
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1662
eV/atom
Formation energy
0.0496
eV/atom
Corrected total energy
-41.8034
eV
Raw total energy
-41.8034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
5.6798
Total magnetisation
0.1060
μB

Additional Information

Prototype ID

ABC_73_spg166

Decomposition

Ce2Tc CePm2Tc CeTc2

Computed at

2023-06-18 12:50:29.332364

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: agm005651536).

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 agm005651536
data_agm005651536
_cell_length_a     4.20025
_cell_length_b     4.20097
_cell_length_c     11.46738
_cell_angle_alpha  100.53273
_cell_angle_beta   90.00002
_cell_angle_gamma  119.99427
_cell_volume       171.29675
_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 0.79364 0.58729 0.38020 1.00000
  Ce2 Ce 0.20636 0.41271 0.61980 1.00000
  Pm1 Pm 0.37950 0.75901 0.13824 1.00000
  Pm2 Pm 0.62050 0.24099 0.86176 1.00000
  Tc1 Tc 0.89785 0.79570 0.69320 1.00000
  Tc2 Tc 0.10215 0.20430 0.30680 1.00000
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