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CaNd7Er2

Alexandria ALEX

Alex-ID: agm003509481 · Space group: Cmmm (#65)

Basic Information

Formula
CaNd7Er2
Alex-ID
agm003509481
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
424.74
ų
Cell a
5.8587
Å
Cell b
9.1742
Å
Cell c
9.1742
Å
α angle
120.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNd7Er2
Ca
1.00 · 10.0%
Nd
7.00 · 70.0%
Er
2.00 · 20.0%

Energy & Stability

Energy above hull
0.6026
eV/atom
Formation energy
0.6014
eV/atom
Corrected total energy
-38.5204
eV
Raw total energy
-38.5204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_226_spg65

Decomposition

NdEr2 Ca Nd

Computed at

2022-03-12 17:10:58.450026

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: agm003509481).

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 agm003509481
data_agm003509481
_cell_length_a     5.85866
_cell_length_b     9.17418
_cell_length_c     9.17421
_cell_angle_alpha  120.52986
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       424.73877
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.75535 0.24464 1.00000
  Nd2 Nd 0.00000 0.24465 0.75536 1.00000
  Nd3 Nd 0.50000 0.06341 0.30154 1.00000
  Nd4 Nd 0.50000 0.93659 0.69846 1.00000
  Nd5 Nd 0.50000 0.30154 0.06341 1.00000
  Nd6 Nd 0.50000 0.69846 0.93659 1.00000
  Nd7 Nd 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.50000 0.70510 0.29490 1.00000
  Er2 Er 0.50000 0.29490 0.70510 1.00000
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