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CeNdTm3

Alexandria ALEX

Alex-ID: agm005820002 · Space group: P-1 (#2)

Basic Information

Formula
CeNdTm3
Alex-ID
agm005820002
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
311.85
ų
Cell a
6.1347
Å
Cell b
9.3669
Å
Cell c
9.3436
Å
α angle
141.87
°
β angle
77.19
°
γ angle
109.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNdTm3
Ce
2.00 · 20.0%
Nd
2.00 · 20.0%
Tm
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0696
eV/atom
Formation energy
0.0669
eV/atom
Corrected total energy
-47.5728
eV
Raw total energy
-47.5728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
20.8540
Total magnetisation
2.3434
μB

Additional Information

Prototype ID

ABC3_7495_spg2

Decomposition

NdTm2 Nd2Tm7 Ce

Computed at

2023-07-03 08:43:36.075005

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: agm005820002).

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 agm005820002
data_agm005820002
_cell_length_a     6.13469
_cell_length_b     9.36685
_cell_length_c     9.34359
_cell_angle_alpha  141.86610
_cell_angle_beta   77.18722
_cell_angle_gamma  109.45954
_cell_volume       311.85400
_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 0.04745 0.09641 0.74058 1.00000
  Ce2 Ce 0.95255 0.90359 0.25942 1.00000
  Nd1 Nd 0.54783 0.10026 0.25346 1.00000
  Nd2 Nd 0.45217 0.89974 0.74654 1.00000
  Tm1 Tm 0.35057 0.69702 0.24786 1.00000
  Tm2 Tm 0.85300 0.70335 0.75328 1.00000
  Tm3 Tm 0.75765 0.50073 0.24768 1.00000
  Tm4 Tm 0.24235 0.49927 0.75232 1.00000
  Tm5 Tm 0.64943 0.30298 0.75214 1.00000
  Tm6 Tm 0.14700 0.29665 0.24672 1.00000
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