Sr3Eu2Bi3H

高熵材料 HEA

MP-ID: mp-3295875 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Sr3Eu2Bi3H

MP-ID

mp-3295875

Elements

Sites

Density

6.8264

g/cm³

Volume

581.24

Å³

Cell a

9.6215

Cell b

9.6215

Cell c

7.2501

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

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
10.62	8.3325	37.6	(1,0,-1,0)
21.33	4.1662	1.1	(2,0,-2,0)
22.18	4.0086	13.6	(1,-2,1,1)
22.18	4.0086	27.1	(2,-1,-1,1)
24.56	3.6250	22.3	(0,0,0,2)
26.82	3.3241	5.4	(1,0,-1,2)
28.34	3.1494	10.6	(2,-3,1,0)
28.34	3.1494	10.6	(3,-1,-2,0)
30.89	2.8951	100.0	(2,-1,-1,2)
30.96	2.8886	44.4	(2,-3,1,1)
30.96	2.8886	44.4	(3,-1,-2,1)
32.23	2.7775	57.5	(3,0,-3,0)
32.75	2.7348	26.2	(2,0,-2,2)
38.97	2.3110	13.5	(4,-1,-3,0)
39.47	2.2830	13.3	(4,-2,-2,1)
40.93	2.2047	1.4	(3,-3,0,2)
40.99	2.2019	22.3	(4,-3,-1,1)
40.99	2.2019	11.2	(4,-1,-3,1)
41.83	2.1595	5.6	(1,1,-2,3)
41.83	2.1595	2.8	(2,-1,-1,3)
45.24	2.0043	18.5	(4,-2,-2,2)
47.42	1.9173	27.5	(3,-1,-2,3)
49.30	1.8484	3.8	(5,-3,-2,1)
50.17	1.8183	3.5	(5,-1,-4,0)

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Energy Properties

Formation Energy/atom

-1.02405

eV/atom

Energy/atom

-34.51746

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.5175

eV/atom

Volume/atom

32.29

Å³

c/a Ratio

0.7535

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.048170

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sr · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.600%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5152

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnol

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295875

Reference Citation

The crystal structure and related material properties of Sr3Eu2Bi3H were obtained from the Materials Project database (MP-ID: mp-3295875, 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_Sr3Eu2Bi3H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.62148265
_cell_length_b   9.62148428
_cell_length_c   7.25008432
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000123
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3Eu2Bi3H
_chemical_formula_sum   'Sr6 Eu4 Bi6 H2'
_cell_volume   581.24303219
_cell_formula_units_Z   2
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  0.75637032  0.75637032  0.25000000  1.0
  Sr  Sr1  1  0.75637032  0.00000000  0.75000000  1.0
  Sr  Sr2  1  0.00000000  0.24362968  0.25000000  1.0
  Sr  Sr3  1  1.00000000  0.75637032  0.75000000  1.0
  Sr  Sr4  1  0.24362968  0.24362968  0.75000000  1.0
  Sr  Sr5  1  0.24362968  1.00000000  0.25000000  1.0
  Eu  Eu6  1  0.33333300  0.66666700  0.50000000  1.0
  Eu  Eu7  1  0.66666700  0.33333300  0.00000000  1.0
  Eu  Eu8  1  0.66666700  0.33333300  0.50000000  1.0
  Eu  Eu9  1  0.33333300  0.66666700  0.00000000  1.0
  Bi  Bi10  1  0.39388329  0.00000000  0.75000000  1.0
  Bi  Bi11  1  0.39388329  0.39388329  0.25000000  1.0
  Bi  Bi12  1  0.00000000  0.60611671  0.25000000  1.0
  Bi  Bi13  1  1.00000000  0.39388329  0.75000000  1.0
  Bi  Bi14  1  0.60611671  0.60611671  0.75000000  1.0
  Bi  Bi15  1  0.60611671  1.00000000  0.25000000  1.0
  H  H16  1  0.00000000  0.00000000  0.50000000  1.0
  H  H17  1  0.00000000  0.00000000  0.00000000  1.0

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