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Ca4Nd3Ta4

Alexandria ALEX

Alex-ID: agm009338288 · Space group: C2/m (#12)

Basic Information

Formula
Ca4Nd3Ta4
Alex-ID
agm009338288
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.20
ų
Cell a
18.4437
Å
Cell b
18.4437
Å
Cell c
3.1433
Å
α angle
87.43
°
β angle
87.43
°
γ angle
16.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Nd3Ta4
Ca
4.00 · 36.4%
Nd
3.00 · 27.3%
Ta
4.00 · 36.4%

Energy & Stability

Energy above hull
0.6436
eV/atom
Formation energy
0.6436
eV/atom
Corrected total energy
-62.6562
eV
Raw total energy
-62.6562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

Ca Nd Ta

Computed at

2024-06-29 01:13:31.928224

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: agm009338288).

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 agm009338288
data_agm009338288
_cell_length_a     18.44370
_cell_length_b     18.44370
_cell_length_c     3.14328
_cell_angle_alpha  87.43452
_cell_angle_beta   87.43452
_cell_angle_gamma  16.43442
_cell_volume       302.20010
_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 0.91400 0.91400 0.49748 1.00000
  Ca2 Ca 0.72676 0.72676 0.80235 1.00000
  Ca3 Ca 0.27324 0.27324 0.19765 1.00000
  Ca4 Ca 0.08600 0.08600 0.50252 1.00000
  Nd1 Nd 0.35975 0.35975 0.09560 1.00000
  Nd2 Nd 0.64025 0.64025 0.90440 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.46836 0.46836 0.75669 1.00000
  Ta2 Ta 0.53164 0.53164 0.24331 1.00000
  Ta3 Ta 0.17519 0.17519 0.38070 1.00000
  Ta4 Ta 0.82481 0.82481 0.61930 1.00000
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