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LaCe(PmTe2)2

Alexandria ALEX

Alex-ID: agm030200759 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
LaCe(PmTe2)2
Alex-ID
agm030200759
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
258.23
ų
Cell a
7.7994
Å
Cell b
4.4690
Å
Cell c
7.8380
Å
α angle
90.00
°
β angle
109.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe(PmTe2)2
La
1.00 · 12.5%
Ce
1.00 · 12.5%
Pm
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-1.4481
eV/atom
Corrected total energy
-44.5142
eV
Raw total energy
-44.5142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
10.9465
Total magnetisation
1.2355
μB

Additional Information

Prototype ID

ABC2D4_304_spg8

Decomposition

CePmTe2 La4PmTe5 PmTe

Computed at

2025-01-03 19:14:51

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: agm030200759).

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 agm030200759
data_agm030200759
_cell_length_a     7.79938
_cell_length_b     4.46897
_cell_length_c     7.83798
_cell_angle_alpha  90.00000
_cell_angle_beta   109.05358
_cell_angle_gamma  90.00000
_cell_volume       258.22683
_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
  La1 La 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.50000 0.00000 0.50000 1.00000
  Pm1 Pm 0.00000 0.50000 0.50000 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.75375 0.50000 0.74888 1.00000
  Te2 Te 0.24625 0.50000 0.25112 1.00000
  Te3 Te 0.24455 0.00000 0.74544 1.00000
  Te4 Te 0.75545 0.00000 0.25456 1.00000
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