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Ca2Nd(TlAg)2

Alexandria ALEX

Alex-ID: agm004550802 · Space group: R-3m (#166)

Basic Information

Formula
Ca2Nd(TlAg)2
Alex-ID
agm004550802
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
199.32
ų
Cell a
4.9758
Å
Cell b
4.9758
Å
Cell c
9.7297
Å
α angle
75.18
°
β angle
75.18
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Nd(TlAg)2
Ca
2.00 · 28.6%
Nd
1.00 · 14.3%
Tl
2.00 · 28.6%
Ag
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1220
eV/atom
Formation energy
-0.2431
eV/atom
Corrected total energy
-20.9130
eV
Raw total energy
-20.9130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0720
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Ca5NdTl6 CaAg2 NdAg2

Computed at

2022-06-22 00:11:19.338831

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: agm004550802).

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 agm004550802
data_agm004550802
_cell_length_a     4.97580
_cell_length_b     4.97580
_cell_length_c     9.72970
_cell_angle_alpha  75.18484
_cell_angle_beta   75.18484
_cell_angle_gamma  60.00000
_cell_volume       199.31879
_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
  Ca1 Ca 0.12379 0.12379 0.62863 1.00000
  Ca2 Ca 0.87621 0.87621 0.37137 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.73469 0.73469 0.79593 1.00000
  Tl2 Tl 0.26531 0.26531 0.20407 1.00000
  Ag1 Ag 0.60594 0.60594 0.18217 1.00000
  Ag2 Ag 0.39406 0.39406 0.81783 1.00000
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