Navigation

HEAS Data Platform · Materials Science Database

Ca2(TmNb)3

Alexandria ALEX

Alex-ID: agm009928482 · Space group: Pmmm (#47)

Basic Information

Formula
Ca2(TmNb)3
Alex-ID
agm009928482
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
200.54
ų
Cell a
4.4763
Å
Cell b
4.5864
Å
Cell c
9.7682
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2(TmNb)3
Ca
2.00 · 25.0%
Tm
3.00 · 37.5%
Nb
3.00 · 37.5%

Energy & Stability

Energy above hull
0.5123
eV/atom
Formation energy
0.5123
eV/atom
Corrected total energy
-43.5296
eV
Raw total energy
-43.5295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0154
Total magnetisation
0.8913
μB

Additional Information

Prototype ID

A2B3C3_198_spg47

Decomposition

Ca Tm Nb

Computed at

2024-05-28 10:46:33.323250

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: agm009928482).

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 agm009928482
data_agm009928482
_cell_length_a     4.47629
_cell_length_b     4.58642
_cell_length_c     9.76816
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.54199
_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 0.00000 0.50000 0.73967 1.00000
  Ca2 Ca 0.00000 0.50000 0.26033 1.00000
  Tm1 Tm 0.50000 0.00000 0.73298 1.00000
  Tm2 Tm 0.50000 0.00000 0.26702 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  Nb3 Nb 0.00000 0.00000 0.50000 1.00000
Get direct link