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CePm(NdTe2)2

Alexandria ALEX

Alex-ID: agm047536071 · Space group: Imma (#74)

Basic Information

Formula
CePm(NdTe2)2
Alex-ID
agm047536071
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
511.55
ų
Cell a
8.9763
Å
Cell b
8.9763
Å
Cell c
8.9763
Å
α angle
120.14
°
β angle
119.82
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm(NdTe2)2
Ce
2.00 · 12.5%
Pm
2.00 · 12.5%
Nd
4.00 · 25.0%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-1.4074
eV/atom
Corrected total energy
-88.1104
eV
Raw total energy
-88.1104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
21.7242
Total magnetisation
2.4067
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

CePmTe2 NdTe

Computed at

2024-12-12 08:42:56

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: agm047536071).

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 agm047536071
data_agm047536071
_cell_length_a     8.97632
_cell_length_b     8.97632
_cell_length_c     8.97632
_cell_angle_alpha  120.14457
_cell_angle_beta   119.82135
_cell_angle_gamma  90.02974
_cell_volume       511.54912
_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 0.50000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.25061 0.25228 0.50167 1.00000
  Te2 Te 0.25061 0.74894 0.99833 1.00000
  Te3 Te 0.74939 0.25106 0.00167 1.00000
  Te4 Te 0.74939 0.74772 0.49833 1.00000
  Te5 Te 0.74846 0.74917 0.99929 1.00000
  Te6 Te 0.24988 0.74917 0.50071 1.00000
  Te7 Te 0.75012 0.25083 0.49929 1.00000
  Te8 Te 0.25154 0.25083 0.00071 1.00000
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