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ErTm12C7

Alexandria ALEX

Alex-ID: agm005807275 · Space group: R-3 (#148)

Basic Information

Formula
ErTm12C7
Alex-ID
agm005807275
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
414.91
ų
Cell a
7.9768
Å
Cell b
7.9768
Å
Cell c
7.9768
Å
α angle
107.66
°
β angle
107.66
°
γ angle
107.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm12C7
Er
1.00 · 5.0%
Tm
12.00 · 60.0%
C
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.3059
eV/atom
Corrected total energy
-128.9071
eV
Raw total energy
-128.9071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1909
Total magnetisation
0.0172
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

ErTmC Tm2C Tm3C4

Computed at

2023-07-15 14:22:36.707105

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: agm005807275).

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 agm005807275
data_agm005807275
_cell_length_a     7.97683
_cell_length_b     7.97683
_cell_length_c     7.97683
_cell_angle_alpha  107.65549
_cell_angle_beta   107.65550
_cell_angle_gamma  107.65549
_cell_volume       414.91458
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.92956 0.30912 0.78565 1.00000
  Tm2 Tm 0.69088 0.21435 0.07044 1.00000
  Tm3 Tm 0.44318 0.15923 0.37427 1.00000
  Tm4 Tm 0.84077 0.62573 0.55682 1.00000
  Tm5 Tm 0.21435 0.07044 0.69088 1.00000
  Tm6 Tm 0.62573 0.55682 0.84077 1.00000
  Tm7 Tm 0.37427 0.44318 0.15923 1.00000
  Tm8 Tm 0.78565 0.92956 0.30912 1.00000
  Tm9 Tm 0.15923 0.37427 0.44318 1.00000
  Tm10 Tm 0.55682 0.84077 0.62573 1.00000
  Tm11 Tm 0.30912 0.78565 0.92956 1.00000
  Tm12 Tm 0.07044 0.69088 0.21435 1.00000
  C1 C 0.95953 0.64547 0.88363 1.00000
  C2 C 0.35453 0.11637 0.04047 1.00000
  C3 C 0.11637 0.04047 0.35453 1.00000
  C4 C 0.50000 0.50000 0.50000 1.00000
  C5 C 0.88363 0.95953 0.64547 1.00000
  C6 C 0.64547 0.88363 0.95953 1.00000
  C7 C 0.04047 0.35453 0.11637 1.00000
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