CaTm2(HfAs2)3
Alexandria ALEXAlex-ID: agm048845688 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_1_spg12
Tm5HfAs6 Ca2Tm(HfAs2)3 HfAs
2024-11-01 14:56:12.330131
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm048845688).
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
@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…
# CIF generated by HEAS from Alexandria entry agm048845688
data_agm048845688
_cell_length_a 6.81370
_cell_length_b 6.81370
_cell_length_c 6.92792
_cell_angle_alpha 80.59664
_cell_angle_beta 80.59664
_cell_angle_gamma 120.07288
_cell_volume 263.02808
_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 0.00000 1.00000
Tm1 Tm 0.66720 0.33280 0.00000 1.00000
Tm2 Tm 0.33280 0.66720 0.00000 1.00000
Hf1 Hf 0.83548 0.16452 0.50000 1.00000
Hf2 Hf 0.16452 0.83548 0.50000 1.00000
Hf3 Hf 0.50000 0.50000 0.50000 1.00000
As1 As 0.57410 0.91093 0.26651 1.00000
As2 As 0.75090 0.75090 0.73560 1.00000
As3 As 0.42590 0.08907 0.73349 1.00000
As4 As 0.91093 0.57410 0.26651 1.00000
As5 As 0.24910 0.24910 0.26440 1.00000
As6 As 0.08907 0.42590 0.73349 1.00000
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