Navigation

HEAS Data Platform · Materials Science Database

Ca5Tm

Alexandria ALEX

Alex-ID: agm020134937 · Space group: C2/c (#15)

Basic Information

Formula
Ca5Tm
Alex-ID
agm020134937
Elements
2
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
473.85
ų
Cell a
10.1585
Å
Cell b
10.1585
Å
Cell c
6.5466
Å
α angle
89.72
°
β angle
90.28
°
γ angle
135.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Tm
Ca
10.00 · 83.3%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0843
eV/atom
Formation energy
0.0843
eV/atom
Corrected total energy
-27.9515
eV
Raw total energy
-27.9515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
18.3401
Total magnetisation
1.4316
μB

Additional Information

Prototype ID

AB5_1792_spg15

Decomposition

Tm Ca

Computed at

2025-04-13 13:20:25

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: agm020134937).

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 agm020134937
data_agm020134937
_cell_length_a     10.15846
_cell_length_b     10.15846
_cell_length_c     6.54662
_cell_angle_alpha  89.71632
_cell_angle_beta   90.28368
_cell_angle_gamma  135.45975
_cell_volume       473.84709
_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 0.79358 0.46375 0.91360 1.00000
  Ca2 Ca 0.53625 0.20642 0.41360 1.00000
  Ca3 Ca 0.46375 0.79358 0.58640 1.00000
  Ca4 Ca 0.20642 0.53625 0.08640 1.00000
  Ca5 Ca 0.63074 0.63074 0.25000 1.00000
  Ca6 Ca 0.36926 0.36926 0.75000 1.00000
  Ca7 Ca 0.04012 0.71352 0.42058 1.00000
  Ca8 Ca 0.71352 0.04012 0.07942 1.00000
  Ca9 Ca 0.28648 0.95988 0.92058 1.00000
  Ca10 Ca 0.95988 0.28648 0.57942 1.00000
  Tm1 Tm 0.88940 0.88940 0.75000 1.00000
  Tm2 Tm 0.11060 0.11060 0.25000 1.00000
Get direct link