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Ca(Er3Tm)2

Alexandria ALEX

Alex-ID: agm005808941 · Space group: P-1 (#2)

Basic Information

Formula
Ca(Er3Tm)2
Alex-ID
agm005808941
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
567.09
ų
Cell a
6.2325
Å
Cell b
9.1317
Å
Cell c
11.0776
Å
α angle
70.57
°
β angle
73.58
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Er3Tm)2
Ca
2.00 · 11.1%
Er
12.00 · 66.7%
Tm
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
0.0400
eV/atom
Corrected total energy
-75.9244
eV
Raw total energy
-75.9244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
29.5914
Total magnetisation
0.0394
μB

Additional Information

Prototype ID

AB2C6_1745_spg2

Decomposition

Er2Tm Er5Tm Ca

Computed at

2023-07-06 15:15:19.835253

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: agm005808941).

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 agm005808941
data_agm005808941
_cell_length_a     6.23255
_cell_length_b     9.13174
_cell_length_c     11.07760
_cell_angle_alpha  70.56859
_cell_angle_beta   73.57537
_cell_angle_gamma  90.09636
_cell_volume       567.09236
_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 0.22764 0.14079 0.88727 1.00000
  Ca2 Ca 0.77236 0.85921 0.11273 1.00000
  Er1 Er 0.44034 0.68954 0.45093 1.00000
  Er2 Er 0.00574 0.58045 0.33578 1.00000
  Er3 Er 0.55966 0.31046 0.54907 1.00000
  Er4 Er 0.99426 0.41955 0.66422 1.00000
  Er5 Er 0.66792 0.08493 0.33662 1.00000
  Er6 Er 0.89372 0.63751 0.88479 1.00000
  Er7 Er 0.33208 0.91507 0.66338 1.00000
  Er8 Er 0.10628 0.36249 0.11521 1.00000
  Er9 Er 0.33581 0.73934 0.99975 1.00000
  Er10 Er 0.22030 0.97119 0.23220 1.00000
  Er11 Er 0.66419 0.26066 0.00025 1.00000
  Er12 Er 0.77970 0.02881 0.76780 1.00000
  Tm1 Tm 0.44678 0.53398 0.77599 1.00000
  Tm2 Tm 0.11247 0.19479 0.44443 1.00000
  Tm3 Tm 0.55322 0.46602 0.22401 1.00000
  Tm4 Tm 0.88753 0.80521 0.55557 1.00000
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