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Ce2Pr(NdTm2)3

Alexandria ALEX

Alex-ID: agm004657151 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Pr(NdTm2)3
Alex-ID
agm004657151
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.86
ų
Cell a
6.1788
Å
Cell b
6.1788
Å
Cell c
11.6707
Å
α angle
95.07
°
β angle
95.07
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pr(NdTm2)3
Ce
2.00 · 16.7%
Pr
1.00 · 8.3%
Nd
3.00 · 25.0%
Tm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
0.0498
eV/atom
Corrected total energy
-57.2000
eV
Raw total energy
-57.2000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
19.8060
Total magnetisation
1.9051
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Ce Pr NdTm2

Computed at

2022-06-26 20:58:02.000328

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: agm004657151).

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 agm004657151
data_agm004657151
_cell_length_a     6.17877
_cell_length_b     6.17877
_cell_length_c     11.67073
_cell_angle_alpha  95.06707
_cell_angle_beta   95.06707
_cell_angle_gamma  119.98319
_cell_volume       379.86232
_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
  Ce1 Ce 0.33335 0.66665 0.00000 1.00000
  Ce2 Ce 0.66665 0.33335 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.16599 0.83401 0.50000 1.00000
  Nd2 Nd 0.83401 0.16599 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.91732 0.58152 0.75275 1.00000
  Tm2 Tm 0.74681 0.74681 0.24720 1.00000
  Tm3 Tm 0.08268 0.41848 0.24725 1.00000
  Tm4 Tm 0.58152 0.91732 0.75275 1.00000
  Tm5 Tm 0.25319 0.25319 0.75280 1.00000
  Tm6 Tm 0.41848 0.08268 0.24725 1.00000
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