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Ca3La2Tm

Alexandria ALEX

Alex-ID: agm035906112 · Space group: C2/m (#12)

Basic Information

Formula
Ca3La2Tm
Alex-ID
agm035906112
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
454.91
ų
Cell a
8.5244
Å
Cell b
8.5244
Å
Cell c
10.5222
Å
α angle
89.74
°
β angle
90.26
°
γ angle
143.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3La2Tm
Ca
6.00 · 50.0%
La
4.00 · 33.3%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0913
eV/atom
Formation energy
0.0892
eV/atom
Corrected total energy
-39.5952
eV
Raw total energy
-39.5952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
17.5141
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

AB2C3_1135_spg12

Decomposition

La7Tm LaTm2 Ca

Computed at

2025-04-13 13:25:13

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: agm035906112).

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 agm035906112
data_agm035906112
_cell_length_a     8.52436
_cell_length_b     8.52436
_cell_length_c     10.52220
_cell_angle_alpha  89.73659
_cell_angle_beta   90.26341
_cell_angle_gamma  143.48927
_cell_volume       454.90715
_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 0.08090 0.91910 0.12090 1.00000
  Ca2 Ca 0.91910 0.08090 0.87910 1.00000
  Ca3 Ca 0.75115 0.24885 0.12331 1.00000
  Ca4 Ca 0.24885 0.75115 0.87669 1.00000
  Ca5 Ca 0.74845 0.25155 0.62571 1.00000
  Ca6 Ca 0.25155 0.74845 0.37429 1.00000
  La1 La 0.92560 0.07440 0.37376 1.00000
  La2 La 0.07440 0.92560 0.62624 1.00000
  La3 La 0.57517 0.42483 0.38034 1.00000
  La4 La 0.42483 0.57517 0.61966 1.00000
  Tm1 Tm 0.42224 0.57776 0.13047 1.00000
  Tm2 Tm 0.57776 0.42224 0.86953 1.00000
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