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Ce2Nd2Tl7

Alexandria ALEX

Alex-ID: agm003324974 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ce2Nd2Tl7
Alex-ID
agm003324974
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
377.17
ų
Cell a
7.1033
Å
Cell b
7.6837
Å
Cell c
7.1033
Å
α angle
90.00
°
β angle
103.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Nd2Tl7
Ce
2.00 · 18.2%
Nd
2.00 · 18.2%
Tl
7.00 · 63.6%

Energy & Stability

Energy above hull
0.3996
eV/atom
Formation energy
0.0951
eV/atom
Corrected total energy
-36.9302
eV
Raw total energy
-36.9302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
21.0967
Total magnetisation
2.3992
μB

Additional Information

Prototype ID

A2B2C7_244_spg65

Decomposition

Nd3Tl5 CeTl3 CeTl

Computed at

2022-01-24 08:24:02.183705

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: agm003324974).

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 agm003324974
data_agm003324974
_cell_length_a     7.10334
_cell_length_b     7.68373
_cell_length_c     7.10334
_cell_angle_alpha  90.00120
_cell_angle_beta   103.38526
_cell_angle_gamma  89.99880
_cell_volume       377.16943
_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 0.70104 0.99998 0.29896 1.00000
  Ce2 Ce 0.29896 0.00002 0.70104 1.00000
  Nd1 Nd 0.81395 0.50000 0.81395 1.00000
  Nd2 Nd 0.18605 0.50000 0.18605 1.00000
  Tl1 Tl 0.99979 0.29576 0.50034 1.00000
  Tl2 Tl 0.50034 0.70424 0.99979 1.00000
  Tl3 Tl 0.00021 0.70424 0.49966 1.00000
  Tl4 Tl 0.49966 0.29576 0.00021 1.00000
  Tl5 Tl 0.00000 0.00000 0.00000 1.00000
  Tl6 Tl 0.50023 0.70405 0.49977 1.00000
  Tl7 Tl 0.49977 0.29595 0.50023 1.00000
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