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CaNd3Ga2

Alexandria ALEX

Alex-ID: agm035949040 · Space group: P2_1/m (#11)

Basic Information

Formula
CaNd3Ga2
Alex-ID
agm035949040
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
338.99
ų
Cell a
6.8728
Å
Cell b
5.2313
Å
Cell c
9.4292
Å
α angle
90.00
°
β angle
90.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNd3Ga2
Ca
2.00 · 16.7%
Nd
6.00 · 50.0%
Ga
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-0.3950
eV/atom
Corrected total energy
-49.4954
eV
Raw total energy
-49.4954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5607
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_347_spg11

Decomposition

Nd5Ga3 CaNdGa Nd

Computed at

2025-04-15 04:32:15

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: agm035949040).

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 agm035949040
data_agm035949040
_cell_length_a     6.87279
_cell_length_b     5.23135
_cell_length_c     9.42919
_cell_angle_alpha  90.00000
_cell_angle_beta   90.67202
_cell_angle_gamma  90.00000
_cell_volume       338.99324
_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 0.50993 0.25000 0.20865 1.00000
  Ca2 Ca 0.49007 0.75000 0.79135 1.00000
  Nd1 Nd 0.31397 0.75000 0.41288 1.00000
  Nd2 Nd 0.68603 0.25000 0.58712 1.00000
  Nd3 Nd 0.99792 0.75000 0.69727 1.00000
  Nd4 Nd 0.00208 0.25000 0.30273 1.00000
  Nd5 Nd 0.20249 0.25000 0.92161 1.00000
  Nd6 Nd 0.79751 0.75000 0.07839 1.00000
  Ga1 Ga 0.22067 0.25000 0.59440 1.00000
  Ga2 Ga 0.77933 0.75000 0.40560 1.00000
  Ga3 Ga 0.26327 0.75000 0.08936 1.00000
  Ga4 Ga 0.73673 0.25000 0.91064 1.00000
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