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Ca2TmZrRh4

Alexandria ALEX

Alex-ID: agm040903445 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ca2TmZrRh4
Alex-ID
agm040903445
Elements
4
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
155.67
ų
Cell a
3.3711
Å
Cell b
6.7372
Å
Cell c
6.8542
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2TmZrRh4
Ca
2.00 · 25.0%
Tm
1.00 · 12.5%
Zr
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.6880
eV/atom
Corrected total energy
-51.9337
eV
Raw total energy
-51.9337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_414_spg10

Decomposition

CaTmRh2 CaZrRh2

Computed at

2024-08-25 14:08:13.850968

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: agm040903445).

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 agm040903445
data_agm040903445
_cell_length_a     3.37109
_cell_length_b     6.73716
_cell_length_c     6.85425
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       155.67087
_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 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.50000 0.73961 0.22299 1.00000
  Rh2 Rh 0.50000 0.26039 0.77701 1.00000
  Rh3 Rh 0.50000 0.26039 0.22299 1.00000
  Rh4 Rh 0.50000 0.73961 0.77701 1.00000
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