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Ca2Nd12Tm5

Alexandria ALEX

Alex-ID: agm005686041 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Nd12Tm5
Alex-ID
agm005686041
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
656.89
ų
Cell a
11.7873
Å
Cell b
8.8659
Å
Cell c
9.5814
Å
α angle
69.06
°
β angle
90.00
°
γ angle
131.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Nd12Tm5
Ca
2.00 · 10.5%
Nd
12.00 · 63.2%
Tm
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1412
eV/atom
Formation energy
0.1398
eV/atom
Corrected total energy
-80.9732
eV
Raw total energy
-80.9732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.2058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_218_spg12

Decomposition

NdTm2 Ca Nd

Computed at

2023-06-23 02:44:00.417224

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: agm005686041).

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 agm005686041
data_agm005686041
_cell_length_a     11.78728
_cell_length_b     8.86589
_cell_length_c     9.58137
_cell_angle_alpha  69.06148
_cell_angle_beta   90.00000
_cell_angle_gamma  131.66353
_cell_volume       656.89334
_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 0.71853 0.00000 0.00000 1.00000
  Ca2 Ca 0.28147 1.00000 1.00000 1.00000
  Nd1 Nd 0.10489 0.20978 0.07450 1.00000
  Nd2 Nd 0.05561 0.57978 0.81204 1.00000
  Nd3 Nd 0.52417 0.57978 0.81204 1.00000
  Nd4 Nd 0.14858 0.79756 0.41188 1.00000
  Nd5 Nd 0.64898 0.79756 0.41188 1.00000
  Nd6 Nd 0.44521 0.89041 0.77504 1.00000
  Nd7 Nd 0.55479 0.10959 0.22496 1.00000
  Nd8 Nd 0.85142 0.20244 0.58812 1.00000
  Nd9 Nd 0.35102 0.20244 0.58812 1.00000
  Nd10 Nd 0.94439 0.42022 0.18796 1.00000
  Nd11 Nd 0.47583 0.42022 0.18796 1.00000
  Nd12 Nd 0.89511 0.79022 0.92550 1.00000
  Tm1 Tm 0.22984 0.45969 0.63191 1.00000
  Tm2 Tm 0.29106 0.58212 0.24510 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.70894 0.41788 0.75490 1.00000
  Tm5 Tm 0.77016 0.54031 0.36809 1.00000
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