BaSrH9W

高熵材料 HEA

MP-ID: mp-3296188 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

BaSrH9W

MP-ID

mp-3296188

Elements

Sites

Density

5.2757

g/cm³

Volume

394.57

Å³

Cell a

9.2710

Cell b

9.2710

Cell c

5.3007

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

Yes

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
19.15	4.6355	26.6	(2,-1,-1,0)
20.07	4.4236	9.3	(1,0,-1,1)
20.07	4.4236	18.6	(1,-1,0,1)
22.14	4.0145	1.4	(2,0,-2,0)
25.53	3.4894	94.4	(2,-1,-1,1)
27.88	3.2003	100.0	(2,0,-2,1)
29.43	3.0347	20.0	(3,-1,-2,0)
29.43	3.0347	4.0	(1,-3,2,0)
33.48	2.6763	44.7	(3,0,-3,0)
33.48	2.6763	22.4	(0,3,-3,0)
33.82	2.6504	36.0	(0,0,0,2)
34.04	2.6336	25.8	(3,-1,-2,1)
34.04	2.6336	25.8	(2,-3,1,1)
38.86	2.3178	5.5	(4,-2,-2,0)
38.86	2.3178	2.7	(2,-4,2,0)
39.15	2.3008	7.8	(2,-1,-1,2)
40.51	2.2268	3.9	(4,-1,-3,0)
40.51	2.2268	3.9	(3,-4,1,0)
42.57	2.1236	2.7	(4,-2,-2,1)
42.57	2.1236	5.5	(2,2,-4,1)
44.11	2.0530	5.8	(4,-1,-3,1)
44.11	2.0530	2.9	(1,3,-4,1)
45.44	1.9962	15.3	(3,-1,-2,2)
48.33	1.8832	49.1	(3,0,-3,2)

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Energy Properties

Formation Energy/atom

-0.41799

eV/atom

Energy/atom

-10.76041

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.7604

eV/atom

Volume/atom

10.96

Å³

c/a Ratio

0.5718

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.6298

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006660

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

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

109.469%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4851

smaller = more stable mixing

VEC

1.583

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)

aaahfoam

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296188

Reference Citation

The crystal structure and related material properties of BaSrH9W were obtained from the Materials Project database (MP-ID: mp-3296188, 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_BaSrH9W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.27100912
_cell_length_b   9.27100724
_cell_length_c   5.30072912
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000317
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSrH9W
_chemical_formula_sum   'Ba3 Sr3 H27 W3'
_cell_volume   394.56645296
_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
  Ba  Ba0  1  0.00000000  0.60932381  0.00000000  1.0
  Ba  Ba1  1  0.39067619  0.39067619  0.00000000  1.0
  Ba  Ba2  1  0.60932381  1.00000000  0.00000000  1.0
  Sr  Sr3  1  1.00000000  0.26452717  0.50000000  1.0
  Sr  Sr4  1  0.73547283  0.73547283  0.50000000  1.0
  Sr  Sr5  1  0.26452717  0.00000000  0.50000000  1.0
  H  H6  1  0.79975943  0.32815771  0.74099666  1.0
  H  H7  1  0.67184229  0.47160173  0.74099666  1.0
  H  H8  1  0.52839827  0.20024057  0.74099666  1.0
  H  H9  1  0.20024057  0.52839827  0.25900334  1.0
  H  H10  1  0.52839827  0.20024057  0.25900334  1.0
  H  H11  1  0.79975943  0.32815771  0.25900334  1.0
  H  H12  1  0.67184229  0.47160173  0.25900334  1.0
  H  H13  1  0.32815771  0.79975943  0.74099666  1.0
  H  H14  1  0.47160173  0.67184229  0.74099666  1.0
  H  H15  1  0.19421971  1.00000000  0.00000000  1.0
  H  H16  1  0.80578029  0.80578029  0.00000000  1.0
  H  H17  1  0.00000000  0.19421971  0.00000000  1.0
  H  H18  1  0.86367010  0.00000000  0.24567607  1.0
  H  H19  1  0.13632990  0.13632990  0.75432393  1.0
  H  H20  1  1.00000000  0.86367010  0.75432393  1.0
  H  H21  1  1.00000000  0.86367010  0.24567607  1.0
  H  H22  1  0.13632990  0.13632990  0.24567607  1.0
  H  H23  1  0.86367010  0.00000000  0.75432393  1.0
  H  H24  1  0.14300946  0.66807634  0.50000000  1.0
  H  H25  1  0.52506687  0.85699054  0.50000000  1.0
  H  H26  1  0.33192366  0.47493313  0.50000000  1.0
  H  H27  1  0.47493313  0.33192366  0.50000000  1.0
  H  H28  1  0.85699054  0.52506687  0.50000000  1.0
  H  H29  1  0.66807634  0.14300946  0.50000000  1.0
  H  H30  1  0.20024057  0.52839827  0.74099666  1.0
  H  H31  1  0.32815771  0.79975943  0.25900334  1.0
  H  H32  1  0.47160173  0.67184229  0.25900334  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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