SrYbH9W

High-Entropy Materials HEA

MP-ID: mp-3294437 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

SrYbH9W

MP-ID

mp-3294437

Elements

Sites

Density

6.8920

g/cm³

Volume

327.85

Å³

Cell a

8.6937

Cell b

8.6937

Cell c

5.0088

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
11.75	7.5289	9.3	(1,0,-1,0)
17.71	5.0088	25.2	(0,0,0,1)
20.43	4.3468	24.6	(2,-1,-1,0)
21.31	4.1703	15.5	(1,0,-1,1)
27.16	3.2830	94.1	(2,-1,-1,1)
29.69	3.0093	100.0	(2,0,-2,1)
31.44	2.8457	40.6	(3,-1,-2,0)
35.78	2.5097	63.9	(3,0,-3,0)
35.86	2.5044	40.6	(0,0,0,2)
36.31	2.4742	78.1	(3,-1,-2,1)
37.86	2.3764	1.2	(1,0,-1,2)
40.19	2.2438	6.8	(3,0,-3,1)
41.55	2.1734	4.7	(4,-2,-2,0)
41.62	2.1700	7.3	(2,-1,-1,2)
43.33	2.0882	4.5	(4,-1,-3,0)
45.49	1.9938	4.3	(4,-2,-2,1)
47.15	1.9274	2.7	(4,-1,-3,1)
48.36	1.8822	5.6	(4,0,-4,0)
48.42	1.8800	25.8	(3,-1,-2,2)
51.55	1.7727	46.7	(3,0,-3,2)
51.89	1.7619	2.1	(4,0,-4,1)
53.02	1.7273	6.7	(5,-2,-3,0)
55.00	1.6696	1.3	(0,0,0,3)
55.97	1.6430	13.3	(5,-1,-4,0)

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Energy Properties

Formation Energy/atom

-0.36520

eV/atom

Energy/atom

-11.54343

eV/atom

Energy above Hull

0.0027

eV/atom

Uncorrected Energy

-11.5434

eV/atom

Volume/atom

9.11

Å³

c/a Ratio

0.5762

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8370

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.9587

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

104.881%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4471

smaller = more stable mixing

VEC

2.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6038

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflld

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294437

Reference Citation

The crystal structure and related material properties of SrYbH9W were obtained from the Materials Project database (MP-ID: mp-3294437, 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

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_SrYbH9W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.69367076
_cell_length_b   8.69367062
_cell_length_c   5.00882771
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000055
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrYbH9W
_chemical_formula_sum   'Sr3 Yb3 H27 W3'
_cell_volume   327.84841909
_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
  Sr  Sr0  1  0.00000000  0.60816521  0.00000000  1.0
  Sr  Sr1  1  0.39183479  0.39183479  0.00000000  1.0
  Sr  Sr2  1  0.60816521  0.00000000  0.00000000  1.0
  Yb  Yb3  1  0.00000000  0.26129280  0.50000000  1.0
  Yb  Yb4  1  0.73870720  0.73870720  0.50000000  1.0
  Yb  Yb5  1  0.26129280  0.00000000  0.50000000  1.0
  H  H6  1  0.81263173  0.33067573  0.74969057  1.0
  H  H7  1  0.66932427  0.48195500  0.74969057  1.0
  H  H8  1  0.51804500  0.18736827  0.74969057  1.0
  H  H9  1  0.18736827  0.51804500  0.25030943  1.0
  H  H10  1  0.51804500  0.18736827  0.25030943  1.0
  H  H11  1  0.81263173  0.33067573  0.25030943  1.0
  H  H12  1  0.66932427  0.48195500  0.25030943  1.0
  H  H13  1  0.33067573  0.81263173  0.74969057  1.0
  H  H14  1  0.48195500  0.66932427  0.74969057  1.0
  H  H15  1  0.20754026  0.00000000  0.00000000  1.0
  H  H16  1  0.79245974  0.79245974  0.00000000  1.0
  H  H17  1  0.00000000  0.20754026  0.00000000  1.0
  H  H18  1  0.85406778  0.00000000  0.25936347  1.0
  H  H19  1  0.14593222  0.14593222  0.74063653  1.0
  H  H20  1  0.00000000  0.85406778  0.74063653  1.0
  H  H21  1  0.00000000  0.85406778  0.25936347  1.0
  H  H22  1  0.14593222  0.14593222  0.25936347  1.0
  H  H23  1  0.85406778  0.00000000  0.74063653  1.0
  H  H24  1  0.13481780  0.67774079  0.50000000  1.0
  H  H25  1  0.54292299  0.86518220  0.50000000  1.0
  H  H26  1  0.32225921  0.45707701  0.50000000  1.0
  H  H27  1  0.45707701  0.32225921  0.50000000  1.0
  H  H28  1  0.86518220  0.54292299  0.50000000  1.0
  H  H29  1  0.67774079  0.13481780  0.50000000  1.0
  H  H30  1  0.18736827  0.51804500  0.74969057  1.0
  H  H31  1  0.33067573  0.81263173  0.25030943  1.0
  H  H32  1  0.48195500  0.66932427  0.25030943  1.0
  W  W33  1  0.66666700  0.33333300  0.50000000  1.0
  W  W34  1  0.33333300  0.66666700  0.50000000  1.0
  W  W35  1  0.00000000  0.00000000  0.00000000  1.0

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