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CaAcNd2

Alexandria ALEX

Alex-ID: agm005647436 · Space group: P2_1/m (#11)

Basic Information

Formula
CaAcNd2
Alex-ID
agm005647436
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
317.19
ų
Cell a
3.7926
Å
Cell b
6.0181
Å
Cell c
14.0490
Å
α angle
89.98
°
β angle
98.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAcNd2
Ca
2.00 · 25.0%
Ac
2.00 · 25.0%
Nd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
0.0556
eV/atom
Corrected total energy
-30.8653
eV
Raw total energy
-30.8653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
11.2140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3898_spg63

Decomposition

Ca Ac Nd

Computed at

2023-07-14 15:42:27.702479

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: agm005647436).

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 agm005647436
data_agm005647436
_cell_length_a     3.79259
_cell_length_b     6.01813
_cell_length_c     14.04896
_cell_angle_alpha  89.98423
_cell_angle_beta   98.43642
_cell_angle_gamma  89.99997
_cell_volume       317.18814
_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 0.22587 0.24998 0.41926 1.00000
  Ca2 Ca 0.77413 0.75002 0.58074 1.00000
  Ac1 Ac 0.66924 0.75000 0.30461 1.00000
  Ac2 Ac 0.33076 0.25000 0.69539 1.00000
  Nd1 Nd 0.58416 0.25004 0.15551 1.00000
  Nd2 Nd 0.41584 0.74996 0.84449 1.00000
  Nd3 Nd 0.04096 0.75002 0.07474 1.00000
  Nd4 Nd 0.95904 0.24998 0.92526 1.00000
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