Y9Er(SnBi)3

高熵材料 HEA

MP-ID: mp-3295834 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Y9Er(SnBi)3

MP-ID

mp-3295834

Elements

Sites

Density

7.0364

g/cm³

Volume

460.30

Å³

Cell a

9.0328

Cell b

9.0472

Cell c

6.5026

α Angle

90.01

β Angle

90.00

γ Angle

119.98

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Yes

Packing Fraction

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
11.29	7.8367	11.8	(0,1,0)
11.30	7.8280	27.2	(1,-1,0)
11.31	7.8243	64.3	(1,0,0)
13.62	6.5026	5.3	(0,0,1)
17.72	5.0045	1.9	(0,1,-1)
17.72	5.0039	3.4	(0,1,1)
17.73	5.0022	4.5	(1,-1,1)
17.73	5.0017	5.6	(1,-1,-1)
17.74	5.0010	3.7	(1,0,-1)
17.74	5.0009	1.6	(1,0,1)
19.62	4.5236	11.5	(1,-2,0)
19.63	4.5214	6.0	(1,1,0)
19.66	4.5164	1.8	(2,-1,0)
22.69	3.9184	6.1	(0,2,0)
23.96	3.7136	10.1	(1,-2,1)
23.97	3.7132	21.8	(1,-2,-1)
23.97	3.7124	23.6	(1,1,-1)
23.97	3.7121	11.2	(1,1,1)
23.99	3.7095	27.4	(2,-1,1)
23.99	3.7094	13.9	(2,-1,-1)
26.56	3.3560	2.0	(0,2,1)
26.58	3.3536	4.7	(2,-2,1)
26.58	3.3533	4.9	(2,-2,-1)
26.59	3.3522	2.3	(2,0,-1)

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Energy Properties

Formation Energy/atom

-0.85420

eV/atom

Energy/atom

-30.01002

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.0100

eV/atom

Volume/atom

28.77

Å³

c/a Ratio

0.7199

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.8370

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008340

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.563

Element Family

4d-TM

Solute Fraction

0.438

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1247

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3505

J/mol·K

Ω Parameter

0.5311

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.038%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3723

smaller = more stable mixing

VEC

4.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.263

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8113

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnmw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295834

Reference Citation

The crystal structure and related material properties of Y9Er(SnBi)3 were obtained from the Materials Project database (MP-ID: mp-3295834, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Y9Er(SnBi)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.03277889
_cell_length_b   9.04719338
_cell_length_c   6.50259552
_cell_angle_alpha   90.00713759
_cell_angle_beta   89.99699869
_cell_angle_gamma   119.97917542
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y9Er(SnBi)3
_chemical_formula_sum   'Y9 Er1 Sn3 Bi3'
_cell_volume   460.30290575
_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
  Y  Y0  1  0.75915662  0.75334232  0.25006773  1.0
  Y  Y1  1  0.00510421  0.24686105  0.25019991  1.0
  Y  Y2  1  0.76309597  0.00568733  0.74991771  1.0
  Y  Y3  1  0.23850091  0.99996081  0.25013625  1.0
  Y  Y4  1  0.67136888  0.33780480  0.49874404  1.0
  Y  Y5  1  0.99952690  0.75474180  0.74987628  1.0
  Y  Y6  1  0.32643063  0.65961534  0.00124525  1.0
  Y  Y7  1  0.23892077  0.24419962  0.74979414  1.0
  Y  Y8  1  0.67161919  0.33807959  0.00135304  1.0
  Er  Er9  1  0.32492767  0.65808844  0.49834591  1.0
  Sn  Sn10  1  0.99939787  0.39333744  0.74871747  1.0
  Sn  Sn11  1  0.39247664  0.39143220  0.25122835  1.0
  Sn  Sn12  1  0.00173037  0.60868548  0.25141965  1.0
  Bi  Bi13  1  0.60793722  0.61118828  0.74884498  1.0
  Bi  Bi14  1  0.39066218  0.99965118  0.74901446  1.0
  Bi  Bi15  1  0.60914395  0.99732431  0.25109383  1.0

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