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YCo3H2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-570319 · Space group: R-3m (#166)

Basic Information

Formula
YCo3H2
MP-ID
mp-570319
Elements
3
Sites
18
Density
6.9098
g/cm³
Volume
193.01
ų
Cell a
9.5647
Å
Cell b
9.5647
Å
Cell c
9.5647
Å
α Angle
29.94
°
β Angle
29.94
°
γ Angle
29.94
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
9.69 9.1294 36.4 (1,1,1)
19.45 4.5647 1.3 (2,2,2)
21.01 4.2277 1.3 (1,0,0)
24.53 3.6287 5.4 (2,1,1)
26.43 3.3721 7.1 (2,2,1)
30.97 2.8875 51.2 (3,2,2)
33.52 2.6732 100.0 (3,3,2)
36.37 2.4705 63.6 (1,0,-1)
39.05 2.3068 4.2 (4,3,3)
39.48 2.2823 16.9 (4,4,4)
41.57 2.1727 44.0 (3,1,2)
41.57 2.1727 88.0 (3,2,1)
41.98 2.1520 12.9 (4,3,4)
41.98 2.1520 6.4 (4,4,3)
42.38 2.1330 69.9 (1,1,-1)
42.78 2.1138 35.3 (2,0,0)
44.36 2.0421 6.9 (2,0,2)
44.36 2.0421 3.4 (2,2,0)
45.52 1.9929 30.4 (3,1,1)
45.52 1.9929 15.2 (1,1,3)
47.40 1.9180 58.6 (4,3,2)
48.14 1.8901 12.8 (5,4,4)
48.50 1.8772 15.0 (3,3,1)
49.95 1.8259 31.6 (5,5,5)
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Energy Properties

Formation Energy/atom
-0.25420
eV/atom
Energy/atom
-6.03748
eV/atom
Energy above Hull
0.1460
eV/atom
Uncorrected Energy
-5.9778
eV/atom
Volume/atom
10.72
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
9.6239
μB
Mag. Ordering
FiM
Mag. Sites
9
Magnetization/Volume
0.049860
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
0.8153
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
56.568%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3267
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.258
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.532
Family
Co-based Alloy
Matrix Element
Co · 0.500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-570319
Reference Citation

The crystal structure and related material properties of YCo3H2 were obtained from the Materials Project database (MP-ID: mp-570319, database version v2026.04.13).

Literature Citation

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

BibTeX
@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…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_YCo3H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.56467679
_cell_length_b   9.56467679
_cell_length_c   9.56467699
_cell_angle_alpha   29.93727203
_cell_angle_beta   29.93727203
_cell_angle_gamma   29.93727457
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YCo3H2
_chemical_formula_sum   'Y3 Co9 H6'
_cell_volume   193.01375732
_cell_formula_units_Z   3
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
  Y  Y0  1  0.12806600  0.12806600  0.12806600  1.0
  Y  Y1  1  0.00000000  0.00000000  0.00000000  1.0
  Y  Y2  1  0.87193400  0.87193400  0.87193400  1.0
  Co  Co3  1  0.57089700  0.07322200  0.57089700  1.0
  Co  Co4  1  0.42910300  0.42910300  0.92677800  1.0
  Co  Co5  1  0.92677800  0.42910300  0.42910300  1.0
  Co  Co6  1  0.57089700  0.57089700  0.07322200  1.0
  Co  Co7  1  0.66794500  0.66794500  0.66794500  1.0
  Co  Co8  1  0.42910300  0.92677800  0.42910300  1.0
  Co  Co9  1  0.07322200  0.57089700  0.57089700  1.0
  Co  Co10  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co11  1  0.33205500  0.33205500  0.33205500  1.0
  H  H12  1  0.63141000  0.14059700  0.63141000  1.0
  H  H13  1  0.63141000  0.63141000  0.14059700  1.0
  H  H14  1  0.14059700  0.63141000  0.63141000  1.0
  H  H15  1  0.36859000  0.85940300  0.36859000  1.0
  H  H16  1  0.85940300  0.36859000  0.36859000  1.0
  H  H17  1  0.36859000  0.36859000  0.85940300  1.0
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