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Ca3Tm(HfRh3)2

Alexandria ALEX

Alex-ID: agm033689085 · Space group: Cmmm (#65)

Basic Information

Formula
Ca3Tm(HfRh3)2
Alex-ID
agm033689085
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
229.27
ų
Cell a
7.5075
Å
Cell b
7.5075
Å
Cell c
6.7880
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Tm(HfRh3)2
Ca
3.00 · 25.0%
Tm
1.00 · 8.3%
Hf
2.00 · 16.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-0.7270
eV/atom
Corrected total energy
-83.2175
eV
Raw total energy
-83.2175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_176_spg12

Decomposition

CaTmRh2 CaHfRh2

Computed at

2024-09-13 11:09:20.150791

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: agm033689085).

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 agm033689085
data_agm033689085
_cell_length_a     7.50751
_cell_length_b     7.50751
_cell_length_c     6.78803
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.18334
_cell_volume       229.27043
_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 0.33379 0.66621 0.00000 1.00000
  Ca2 Ca 0.66621 0.33379 0.00000 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Hf1 Hf 0.66678 0.33322 0.50000 1.00000
  Hf2 Hf 0.33322 0.66678 0.50000 1.00000
  Rh1 Rh 0.82853 0.17147 0.71843 1.00000
  Rh2 Rh 0.50000 0.50000 0.27756 1.00000
  Rh3 Rh 0.17147 0.82853 0.28157 1.00000
  Rh4 Rh 0.17147 0.82853 0.71843 1.00000
  Rh5 Rh 0.50000 0.50000 0.72244 1.00000
  Rh6 Rh 0.82853 0.17147 0.28157 1.00000
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