Ca4Tb(GePd)10

Alexandria ALEX

Alex-ID: agm021121973 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula

Ca4Tb(GePd)10

Alex-ID

agm021121973

Elements

Sites

Space group

I4/mmm (#139)

Crystal system

tetragonal

Volume

477.31

Å³

Cell a

25.6797

Cell b

25.6797

Cell c

25.6797

α angle

170.33

β angle

170.33

γ angle

13.68

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca4Tb(GePd)10

4.00 · 16.0%

1.00 · 4.0%

10.00 · 40.0%

Energy & Stability

Energy above hull

0.0019

eV/atom

Formation energy

-0.7287

eV/atom

Corrected total energy

-128.9601

Raw total energy

-128.9600

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

11.6585

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C10D10_0_spg139

Decomposition

Tb(GePd)2 Ca(GePd)2

Computed at

2024-11-24 03:46:39.868854

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: agm021121973).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm021121973
data_agm021121973
_cell_length_a     25.67967
_cell_length_b     25.67967
_cell_length_c     25.67967
_cell_angle_alpha  170.33487
_cell_angle_beta   170.33487
_cell_angle_gamma  13.68486
_cell_volume       477.31362
_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 0.59924 0.59924 0.00000 1.00000
  Ca2 Ca 0.19972 0.19972 0.00000 1.00000
  Ca3 Ca 0.80028 0.80028 0.00000 1.00000
  Ca4 Ca 0.40076 0.40076 0.00000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.52397 0.52397 0.00000 1.00000
  Ge2 Ge 0.12422 0.12422 0.00000 1.00000
  Ge3 Ge 0.72459 0.72459 0.00000 1.00000
  Ge4 Ge 0.32494 0.32494 0.00000 1.00000
  Ge5 Ge 0.92508 0.92508 0.00000 1.00000
  Ge6 Ge 0.07492 0.07492 0.00000 1.00000
  Ge7 Ge 0.67506 0.67506 0.00000 1.00000
  Ge8 Ge 0.27541 0.27541 0.00000 1.00000
  Ge9 Ge 0.87578 0.87578 0.00000 1.00000
  Ge10 Ge 0.47603 0.47603 0.00000 1.00000
  Pd1 Pd 0.04934 0.54934 0.50000 1.00000
  Pd2 Pd 0.64960 0.14960 0.50000 1.00000
  Pd3 Pd 0.25000 0.75000 0.50000 1.00000
  Pd4 Pd 0.85040 0.35040 0.50000 1.00000
  Pd5 Pd 0.45066 0.95066 0.50000 1.00000
  Pd6 Pd 0.54934 0.04934 0.50000 1.00000
  Pd7 Pd 0.14960 0.64960 0.50000 1.00000
  Pd8 Pd 0.75000 0.25000 0.50000 1.00000
  Pd9 Pd 0.35040 0.85040 0.50000 1.00000
  Pd10 Pd 0.95066 0.45066 0.50000 1.00000

Get direct link