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CaTm(HfAs2)2

Alexandria ALEX

Alex-ID: agm031866944 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
CaTm(HfAs2)2
Alex-ID
agm031866944
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
353.68
ų
Cell a
7.9371
Å
Cell b
7.9371
Å
Cell c
7.9876
Å
α angle
59.79
°
β angle
120.21
°
γ angle
120.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTm(HfAs2)2
Ca
2.00 · 12.5%
Tm
2.00 · 12.5%
Hf
4.00 · 25.0%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-1.2017
eV/atom
Corrected total energy
-109.1842
eV
Raw total energy
-109.1842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_760_spg74

Decomposition

Tm5HfAs6 Ca2Tm(HfAs2)3 HfAs

Computed at

2025-03-02 07:21:25

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: agm031866944).

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 agm031866944
data_agm031866944
_cell_length_a     7.93714
_cell_length_b     7.93714
_cell_length_c     7.98757
_cell_angle_alpha  59.79235
_cell_angle_beta   120.20765
_cell_angle_gamma  120.37605
_cell_volume       353.68472
_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 0.50000 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
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Hf1 Hf 0.00000 0.50000 0.00000 1.00000
  Hf2 Hf 0.50000 0.00000 0.00000 1.00000
  Hf3 Hf 0.50000 0.50000 0.50000 1.00000
  Hf4 Hf 0.50000 0.50000 0.00000 1.00000
  As1 As 0.25502 0.74498 0.76931 1.00000
  As2 As 0.25502 0.74498 0.24075 1.00000
  As3 As 0.74498 0.25502 0.75925 1.00000
  As4 As 0.74498 0.25502 0.23069 1.00000
  As5 As 0.25291 0.26572 0.24362 1.00000
  As6 As 0.73428 0.74709 0.24362 1.00000
  As7 As 0.26572 0.25291 0.75638 1.00000
  As8 As 0.74709 0.73428 0.75638 1.00000
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