Ce(YTm6)2

Alexandria ALEX

Alex-ID: agm005774734 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula

Ce(YTm6)2

Alex-ID

agm005774734

Elements

Sites

Space group

Immm (#71)

Crystal system

orthorhombic

Volume

915.81

Å³

Cell a

6.4638

Cell b

6.4631

Cell c

24.9403

α angle

101.73

β angle

91.30

γ angle

115.23

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ce(YTm6)2

2.00 · 6.7%

4.00 · 13.3%

24.00 · 80.0%

Energy & Stability

Energy above hull

0.0656

eV/atom

Formation energy

0.0606

eV/atom

Corrected total energy

-143.2175

Raw total energy

-143.2175

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0007

DOS at Fermi level

61.9061

Total magnetisation

-1.3803

μB

Additional Information

Prototype ID

AB2C12_95_spg71

Decomposition

YTm7 YTm2 Ce

Computed at

2023-07-21 04:44:03.388635

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: agm005774734).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005774734
data_agm005774734
_cell_length_a     6.46376
_cell_length_b     6.46315
_cell_length_c     24.94034
_cell_angle_alpha  101.72849
_cell_angle_beta   91.29918
_cell_angle_gamma  115.22731
_cell_volume       915.80586
_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 0.50003 0.00001 0.00002 1.00000
  Ce2 Ce 0.00007 0.50005 0.00005 1.00000
  Y1 Y 0.38924 0.02572 0.27443 1.00000
  Y2 Y 0.88925 0.52570 0.27444 1.00000
  Y3 Y 0.11072 0.47424 0.72555 1.00000
  Y4 Y 0.61071 0.97426 0.72554 1.00000
  Tm1 Tm 0.65089 0.55689 0.80775 1.00000
  Tm2 Tm 0.15086 0.05684 0.80778 1.00000
  Tm3 Tm 0.96615 0.93417 0.93390 1.00000
  Tm4 Tm 0.18030 0.61506 0.86601 1.00000
  Tm5 Tm 0.91845 0.08360 0.33236 1.00000
  Tm6 Tm 0.31969 0.88497 0.13400 1.00000
  Tm7 Tm 0.79485 0.09536 0.59735 1.00000
  Tm8 Tm 0.41850 0.58361 0.33234 1.00000
  Tm9 Tm 0.46622 0.43420 0.93390 1.00000
  Tm10 Tm 0.53387 0.56586 0.06612 1.00000
  Tm11 Tm 0.26710 0.03953 0.54128 1.00000
  Tm12 Tm 0.70515 0.40468 0.40263 1.00000
  Tm13 Tm 0.08149 0.91636 0.66764 1.00000
  Tm14 Tm 0.23285 0.46042 0.45869 1.00000
  Tm15 Tm 0.03380 0.06582 0.06612 1.00000
  Tm16 Tm 0.73295 0.96041 0.45872 1.00000
  Tm17 Tm 0.76703 0.53957 0.54126 1.00000
  Tm18 Tm 0.84914 0.94313 0.19226 1.00000
  Tm19 Tm 0.29474 0.59525 0.59736 1.00000
  Tm20 Tm 0.58155 0.41637 0.66762 1.00000
  Tm21 Tm 0.68032 0.11507 0.86601 1.00000
  Tm22 Tm 0.34918 0.44316 0.19223 1.00000
  Tm23 Tm 0.20523 0.90476 0.40264 1.00000
  Tm24 Tm 0.81967 0.38496 0.13401 1.00000

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