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CaNd2Mg3

Alexandria ALEX

Alex-ID: agm032181149 · Space group: P-3m1 (#164)

Basic Information

Formula
CaNd2Mg3
Alex-ID
agm032181149
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
358.87
ų
Cell a
5.5327
Å
Cell b
5.5327
Å
Cell c
13.5372
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNd2Mg3
Ca
2.00 · 16.7%
Nd
4.00 · 33.3%
Mg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.0987
eV/atom
Corrected total energy
-33.8462
eV
Raw total energy
-33.8462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
11.8122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2307_spg63

Decomposition

CaNdMg2 NdMg

Computed at

2024-11-07 21:53:04.210852

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: agm032181149).

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 agm032181149
data_agm032181149
_cell_length_a     5.53275
_cell_length_b     5.53275
_cell_length_c     13.53720
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       358.87345
_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 0.33333 0.66667 0.66754 1.00000
  Ca2 Ca 0.66667 0.33333 0.33246 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.33333 0.66667 0.16625 1.00000
  Nd3 Nd 0.66667 0.33333 0.83375 1.00000
  Nd4 Nd 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.33333 0.66667 0.41667 1.00000
  Mg2 Mg 0.66667 0.33333 0.08310 1.00000
  Mg3 Mg 0.00000 0.00000 0.75080 1.00000
  Mg4 Mg 0.00000 0.00000 0.24920 1.00000
  Mg5 Mg 0.33333 0.66667 0.91690 1.00000
  Mg6 Mg 0.66667 0.33333 0.58333 1.00000
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