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CaYTm

Alexandria ALEX

Alex-ID: agm005667616 · Space group: P2_1/m (#11)

Basic Information

Formula
CaYTm
Alex-ID
agm005667616
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
205.21
ų
Cell a
3.6404
Å
Cell b
6.3027
Å
Cell c
12.2665
Å
α angle
109.97
°
β angle
126.38
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaYTm
Ca
2.00 · 33.3%
Y
2.00 · 33.3%
Tm
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0738
eV/atom
Formation energy
0.0688
eV/atom
Corrected total energy
-25.4604
eV
Raw total energy
-25.4604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
9.4822
Total magnetisation
1.8228
μB

Additional Information

Prototype ID

ABC_234_spg11

Decomposition

Y5Tm YTm2 Ca

Computed at

2023-06-17 03:19:45.381354

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: agm005667616).

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 agm005667616
data_agm005667616
_cell_length_a     3.64041
_cell_length_b     6.30274
_cell_length_c     12.26646
_cell_angle_alpha  109.96611
_cell_angle_beta   126.38275
_cell_angle_gamma  89.98891
_cell_volume       205.21113
_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
  Ca1 Ca 0.25521 0.25061 0.50259 1.00000
  Ca2 Ca 0.74479 0.74939 0.49741 1.00000
  Y1 Y 0.05921 0.18570 0.15479 1.00000
  Y2 Y 0.94079 0.81430 0.84521 1.00000
  Tm1 Tm 0.44707 0.31627 0.84837 1.00000
  Tm2 Tm 0.55293 0.68373 0.15163 1.00000
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