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Ce8Tm6Mo

Alexandria ALEX

Alex-ID: agm071997190 · Space group: P-1 (#2)

Basic Information

Formula
Ce8Tm6Mo
Alex-ID
agm071997190
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
417.20
ų
Cell a
6.0101
Å
Cell b
7.8816
Å
Cell c
10.2276
Å
α angle
78.92
°
β angle
63.98
°
γ angle
74.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8Tm6Mo
Ce
8.00 · 53.3%
Tm
6.00 · 40.0%
Mo
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1321
eV/atom
Formation energy
0.1321
eV/atom
Corrected total energy
-83.1491
eV
Raw total energy
-83.1491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
35.3121
Total magnetisation
0.3428
μB

Additional Information

Prototype ID

AB6C8_73_spg148

Decomposition

Ce Tm Mo

Computed at

2024-10-06 23:18:14.007627

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: agm071997190).

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 agm071997190
data_agm071997190
_cell_length_a     6.01009
_cell_length_b     7.88165
_cell_length_c     10.22763
_cell_angle_alpha  78.92435
_cell_angle_beta   63.97537
_cell_angle_gamma  74.07163
_cell_volume       417.19515
_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 0.18238 0.79435 0.75353 1.00000
  Ce2 Ce 0.81762 0.20565 0.24647 1.00000
  Ce3 Ce 0.90516 0.14054 0.58729 1.00000
  Ce4 Ce 0.56877 0.66023 0.42173 1.00000
  Ce5 Ce 0.56685 0.97277 0.82833 1.00000
  Ce6 Ce 0.09484 0.85946 0.41271 1.00000
  Ce7 Ce 0.43123 0.33977 0.57827 1.00000
  Ce8 Ce 0.43315 0.02723 0.17167 1.00000
  Tm1 Tm 0.05500 0.80898 0.10543 1.00000
  Tm2 Tm 0.81041 0.58228 0.68303 1.00000
  Tm3 Tm 0.32503 0.39898 0.94777 1.00000
  Tm4 Tm 0.94500 0.19102 0.89457 1.00000
  Tm5 Tm 0.18959 0.41772 0.31697 1.00000
  Tm6 Tm 0.67497 0.60102 0.05223 1.00000
  Mo1 Mo 0.50000 0.00000 0.50000 1.00000
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