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CaNd3Tm

Alexandria ALEX

Alex-ID: agm003723964 · Space group: R-3 (#148)

Basic Information

Formula
CaNd3Tm
Alex-ID
agm003723964
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
393.64
ų
Cell a
6.2232
Å
Cell b
6.2232
Å
Cell c
12.2742
Å
α angle
75.31
°
β angle
75.31
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNd3Tm
Ca
2.00 · 20.0%
Nd
6.00 · 60.0%
Tm
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3670
eV/atom
Formation energy
0.3659
eV/atom
Corrected total energy
-37.9221
eV
Raw total energy
-37.9221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
16.9162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1163_spg148

Decomposition

NdTm2 Ca Nd

Computed at

2022-05-04 07:33:19.313262

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: agm003723964).

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 agm003723964
data_agm003723964
_cell_length_a     6.22323
_cell_length_b     6.22323
_cell_length_c     12.27424
_cell_angle_alpha  75.31481
_cell_angle_beta   75.31481
_cell_angle_gamma  60.00000
_cell_volume       393.64474
_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 0.33291 0.33291 0.00127 1.00000
  Ca2 Ca 0.66703 0.66703 0.99890 1.00000
  Nd1 Nd 0.09933 0.41827 0.73231 1.00000
  Nd2 Nd 0.75009 0.09933 0.73231 1.00000
  Nd3 Nd 0.58173 0.24991 0.26769 1.00000
  Nd4 Nd 0.24991 0.90067 0.26769 1.00000
  Nd5 Nd 0.90067 0.58173 0.26769 1.00000
  Nd6 Nd 0.41827 0.75009 0.73231 1.00000
  Tm1 Tm 0.16641 0.16641 0.50076 1.00000
  Tm2 Tm 0.83359 0.83359 0.49924 1.00000
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