Ca6Cr2HN6
High-Entropy Materials HEAMP-ID: mp-1104786 · Space group: R-3 (#148)
Basic Information
X-ray Diffraction
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.89 | 5.9491 | 43.3 | (1,0,0) |
| 19.74 | 4.4964 | 5.1 | (1,0,-1) |
| 22.41 | 3.9666 | 4.7 | (1,1,0) |
| 24.82 | 3.5871 | 7.5 | (1,1,-1) |
| 29.06 | 3.0728 | 5.6 | (1,1,1) |
| 30.04 | 2.9746 | 6.8 | (2,0,0) |
| 31.92 | 2.8041 | 78.4 | (2,0,-1) |
| 34.55 | 2.5960 | 11.9 | (2,-1,-1) |
| 35.38 | 2.5370 | 15.7 | (1,0,2) |
| 35.38 | 2.5370 | 31.5 | (2,1,0) |
| 36.21 | 2.4808 | 100.0 | (2,1,-1) |
| 40.11 | 2.2482 | 4.4 | (2,0,-2) |
| 40.83 | 2.2099 | 14.4 | (2,1,1) |
| 43.01 | 2.1030 | 16.0 | (2,1,-2) |
| 45.75 | 1.9833 | 10.7 | (2,2,0) |
| 45.75 | 1.9831 | 1.1 | (3,0,0) |
| 46.43 | 1.9559 | 2.9 | (3,0,-1) |
| 50.28 | 1.8146 | 22.5 | (3,1,0) |
| 50.29 | 1.8144 | 2.4 | (3,1,-1) |
| 52.15 | 1.7541 | 2.3 | (3,0,-2) |
| 53.95 | 1.6995 | 37.3 | (3,-1,-2) |
| 55.12 | 1.6664 | 6.5 | (3,1,1) |
| 55.13 | 1.6659 | 2.6 | (3,1,-2) |
| 58.57 | 1.5760 | 8.5 | (3,-1,2) |
Energy Properties
Electronic Properties
Magnetic Properties
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
High-Entropy Alloy Features
Related Tasks
Citation & References
The crystal structure and related material properties of Ca6Cr2HN6 were obtained from the Materials Project database (MP-ID: mp-1104786, database version v2026.04.13).
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
@article{Horton2025,
author = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
title = {Accelerated data-driven materials science with the Materials Project},
journal = {Nature Materials},
year = {2025},
volume = {24},
number = {10},
pages = {1522--1532},
month = {oct},
doi = {10.1038/s41563-025-02272-0},
issn = {1476-4660},
url = {https://doi.org/10.1038/s41563-025-02272-0},
abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}
3D Crystal Structure Rendering
Loading 3D structure…
# generated using pymatgen
data_Ca6Cr2HN6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03316306
_cell_length_b 6.03316306
_cell_length_c 6.03316349
_cell_angle_alpha 96.36645365
_cell_angle_beta 96.36645365
_cell_angle_gamma 96.36645808
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca6Cr2HN6
_chemical_formula_sum 'Ca6 Cr2 H1 N6'
_cell_volume 215.20777509
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.62570000 0.10902200 0.78658800 1.0
Ca Ca1 1 0.10902200 0.78658800 0.62570000 1.0
Ca Ca2 1 0.78658800 0.62570000 0.10902200 1.0
Ca Ca3 1 0.37430000 0.89097800 0.21341200 1.0
Ca Ca4 1 0.89097800 0.21341200 0.37430000 1.0
Ca Ca5 1 0.21341200 0.37430000 0.89097800 1.0
Cr Cr6 1 0.62160500 0.62160500 0.62160500 1.0
Cr Cr7 1 0.37839500 0.37839500 0.37839500 1.0
H H8 1 0.00000000 0.00000000 0.00000000 1.0
N N9 1 0.72541200 0.84652800 0.47145800 1.0
N N10 1 0.84652800 0.47145800 0.72541200 1.0
N N11 1 0.47145800 0.72541200 0.84652800 1.0
N N12 1 0.27458800 0.15347200 0.52854200 1.0
N N13 1 0.15347200 0.52854200 0.27458800 1.0
N N14 1 0.52854200 0.27458800 0.15347200 1.0
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