Y4ErPPb3

高熵材料 HEA

MP-ID: mp-3294042 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Y4ErPPb3

MP-ID

mp-3294042

Elements

Sites

Density

7.9635

g/cm³

Volume

490.21

Å³

Cell a

9.0695

Cell b

9.0695

Cell c

6.8784

α Angle

90.00

β Angle

90.00

γ Angle

119.95

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
11.26	7.8580	4.5	(1,0,-1,0)
11.27	7.8526	4.0	(1,-1,0,0)
12.87	6.8784	3.4	(0,0,0,1)
17.13	5.1757	4.3	(1,0,-1,1)
19.56	4.5379	4.5	(1,1,-2,0)
19.58	4.5347	12.1	(2,-1,-1,0)
22.63	3.9290	12.1	(2,0,-2,0)
22.65	3.9263	2.4	(2,-2,0,0)
23.49	3.7878	11.7	(1,1,-2,1)
23.50	3.7860	18.0	(2,-1,-1,1)
23.50	3.7860	18.0	(1,-2,1,1)
25.91	3.4392	72.5	(0,0,0,2)
26.13	3.4099	1.3	(2,-2,0,1)
28.33	3.1507	3.3	(1,0,-1,2)
30.08	2.9706	5.1	(2,1,-3,0)
30.08	2.9706	5.1	(1,2,-3,0)
30.10	2.9692	4.8	(3,-1,-2,0)
30.10	2.9692	4.8	(1,-3,2,0)
30.11	2.9683	11.9	(3,-2,-1,0)
32.67	2.7409	44.3	(1,1,-2,2)
32.68	2.7403	100.0	(2,-1,-1,2)
32.84	2.7272	74.2	(2,1,-3,1)
32.85	2.7260	82.9	(3,-1,-2,1)
32.86	2.7254	73.9	(3,-2,-1,1)

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Energy Properties

Formation Energy/atom

-1.01675

eV/atom

Energy/atom

-33.57645

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.5765

eV/atom

Volume/atom

27.23

Å³

c/a Ratio

0.7584

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.444

Element Family

4d-TM

Solute Fraction

0.556

Interstitial Fraction

0.111

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2149

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1006

J/mol·K

Ω Parameter

0.3568

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.555%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5338

smaller = more stable mixing

VEC

4.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.970

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkvy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294042

Reference Citation

The crystal structure and related material properties of Y4ErPPb3 were obtained from the Materials Project database (MP-ID: mp-3294042, 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_Y4ErPPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.06947663
_cell_length_b   9.06947607
_cell_length_c   6.87839018
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.95442005
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4ErPPb3
_chemical_formula_sum   'Y8 Er2 P2 Pb6'
_cell_volume   490.20885279
_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
  Y  Y0  1  0.76244460  0.76244460  0.25000000  1.0
  Y  Y1  1  0.23652262  0.99961343  0.25000000  1.0
  Y  Y2  1  0.99961343  0.23652262  0.25000000  1.0
  Y  Y3  1  0.23713254  0.23713254  0.75000000  1.0
  Y  Y4  1  0.66702514  0.33346965  0.50037714  1.0
  Y  Y5  1  0.33346965  0.66702514  0.50037714  1.0
  Y  Y6  1  0.33346965  0.66702514  0.99962286  1.0
  Y  Y7  1  0.66702514  0.33346965  0.99962286  1.0
  Er  Er8  1  0.76512397  0.00003287  0.75000000  1.0
  Er  Er9  1  0.00003287  0.76512397  0.75000000  1.0
  P  P10  1  0.99873449  0.99873449  0.50204760  1.0
  P  P11  1  0.99873449  0.99873449  0.99795240  1.0
  Pb  Pb12  1  0.40115449  0.40115449  0.25000000  1.0
  Pb  Pb13  1  0.59854601  0.00001874  0.25000000  1.0
  Pb  Pb14  1  0.00001874  0.59854601  0.25000000  1.0
  Pb  Pb15  1  0.60069481  0.60069481  0.75000000  1.0
  Pb  Pb16  1  0.40101732  0.99924105  0.75000000  1.0
  Pb  Pb17  1  0.99924105  0.40101732  0.75000000  1.0

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