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CaTbEr

Alexandria ALEX

Alex-ID: agm005667805 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CaTbEr
Alex-ID
agm005667805
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.45
ų
Cell a
3.6315
Å
Cell b
6.2936
Å
Cell c
10.4928
Å
α angle
84.22
°
β angle
121.32
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTbEr
Ca
2.00 · 33.3%
Tb
2.00 · 33.3%
Er
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0706
eV/atom
Formation energy
0.0675
eV/atom
Corrected total energy
-21.9892
eV
Raw total energy
-21.9892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
10.5959
Total magnetisation
-0.0265
μB

Additional Information

Prototype ID

ABC_492_spg12

Decomposition

Tb5Er4 TbEr2 Ca

Computed at

2023-06-17 04:47:13.168149

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: agm005667805).

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 agm005667805
data_agm005667805
_cell_length_a     3.63146
_cell_length_b     6.29357
_cell_length_c     10.49275
_cell_angle_alpha  84.21714
_cell_angle_beta   121.31684
_cell_angle_gamma  90.02659
_cell_volume       203.44847
_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 0.25115 0.25008 0.50111 1.00000
  Ca2 Ca 0.74885 0.74992 0.49889 1.00000
  Tb1 Tb 0.22906 0.14161 0.15234 1.00000
  Tb2 Tb 0.77094 0.85839 0.84766 1.00000
  Er1 Er 0.27027 0.35928 0.84713 1.00000
  Er2 Er 0.72973 0.64072 0.15287 1.00000
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