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NdTm3C5

Alexandria ALEX

Alex-ID: agm072492218 · Space group: P1 (#1)

Basic Information

Formula
NdTm3C5
Alex-ID
agm072492218
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
152.42
ų
Cell a
3.8059
Å
Cell b
6.3991
Å
Cell c
7.0722
Å
α angle
116.16
°
β angle
95.34
°
γ angle
94.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTm3C5
Nd
1.00 · 11.1%
Tm
3.00 · 33.3%
C
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1354
eV/atom
Formation energy
-0.1834
eV/atom
Corrected total energy
-65.9568
eV
Raw total energy
-65.9568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1099
eV
DOS at Fermi level
3.0825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1078_spg8

Decomposition

Nd4C5 Tm3C4 Nd

Computed at

2024-09-23 20:57:54.675916

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: agm072492218).

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 agm072492218
data_agm072492218
_cell_length_a     3.80595
_cell_length_b     6.39915
_cell_length_c     7.07220
_cell_angle_alpha  116.16230
_cell_angle_beta   95.34043
_cell_angle_gamma  94.79474
_cell_volume       152.42056
_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
  Nd1 Nd 0.05768 0.12013 0.99087 1.00000
  Tm1 Tm 0.16487 0.00231 0.42825 1.00000
  Tm2 Tm 0.73860 0.45650 0.44961 1.00000
  Tm3 Tm 0.50630 0.62436 0.00094 1.00000
  C1 C 0.60813 0.04507 0.19559 1.00000
  C2 C 0.98666 0.58198 0.19361 1.00000
  C3 C 0.98299 0.38040 0.76016 1.00000
  C4 C 0.69161 0.22792 0.66991 1.00000
  C5 C 0.26161 0.56167 0.31102 1.00000
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