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Ca(Nd4Ho)2

Alexandria ALEX

Alex-ID: agm005933488 · Space group: Immm (#71)

Basic Information

Formula
Ca(Nd4Ho)2
Alex-ID
agm005933488
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
391.46
ų
Cell a
5.7049
Å
Cell b
8.5256
Å
Cell c
9.5438
Å
α angle
116.53
°
β angle
107.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Nd4Ho)2
Ca
1.00 · 9.1%
Nd
8.00 · 72.7%
Ho
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1480
eV/atom
Formation energy
0.1471
eV/atom
Corrected total energy
-47.7203
eV
Raw total energy
-47.7203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
18.6964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

NdHo2 Ca Nd

Computed at

2023-09-25 05:51:01

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: agm005933488).

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 agm005933488
data_agm005933488
_cell_length_a     5.70493
_cell_length_b     8.52558
_cell_length_c     9.54382
_cell_angle_alpha  116.52922
_cell_angle_beta   107.39052
_cell_angle_gamma  90.00000
_cell_volume       391.45574
_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 0.50000 0.00000 0.00000 1.00000
  Nd1 Nd 0.64255 0.84281 0.28509 1.00000
  Nd2 Nd 0.35746 0.55774 0.71492 1.00000
  Nd3 Nd 0.16179 0.16180 0.32359 1.00000
  Nd4 Nd 0.99999 0.30727 0.99998 1.00000
  Nd5 Nd 0.83821 0.83820 0.67641 1.00000
  Nd6 Nd 0.64254 0.44226 0.28508 1.00000
  Nd7 Nd 0.35745 0.15719 0.71491 1.00000
  Nd8 Nd 0.00001 0.69273 0.00002 1.00000
  Ho1 Ho 0.20251 0.70249 0.40502 1.00000
  Ho2 Ho 0.79749 0.29751 0.59498 1.00000
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