NdY2Ga8Ag3

高熵材料 HEA

MP-ID: mp-3293907 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

NdY2Ga8Ag3

MP-ID

mp-3293907

Elements

Sites

Density

7.4848

g/cm³

Volume

266.99

Å³

Cell a

4.3040

Cell b

8.3551

Cell c

8.3551

α Angle

69.34

β Angle

75.07

γ Angle

75.07

Space Group

Immm

Point Group

mmm

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
11.52	7.6839	1.5	(0,1,0)
13.57	6.5258	9.3	(0,1,1)
28.81	3.0991	17.0	(1,2,0)
29.00	3.0792	3.4	(0,2,-1)
29.19	3.0597	7.0	(1,2,2)
33.31	2.6900	8.7	(0,1,3)
33.31	2.6900	8.7	(0,3,1)
34.87	2.5727	33.3	(1,1,3)
34.87	2.5727	100.0	(1,0,-2)
35.03	2.5613	20.8	(0,3,0)
35.17	2.5517	18.0	(1,2,-1)
35.67	2.5171	2.0	(0,3,2)
35.80	2.5080	20.8	(1,3,2)
37.86	2.3765	32.2	(1,3,0)
37.86	2.3765	6.8	(0,2,-2)
40.39	2.2330	4.1	(0,3,-1)
40.41	2.2319	6.2	(1,3,3)
41.51	2.1753	33.3	(0,3,3)
41.98	2.1520	47.7	(2,1,1)
44.08	2.0545	19.3	(1,3,-1)
44.32	2.0437	1.0	(2,2,2)
44.87	2.0203	2.4	(1,2,4)
44.87	2.0203	7.3	(1,-1,-3)
45.11	2.0100	3.9	(1,1,4)

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Energy Properties

Formation Energy/atom

-0.53016

eV/atom

Energy/atom

-16.64838

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.6484

eV/atom

Volume/atom

19.07

Å³

c/a Ratio

1.9412

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Ga · 0.571

Element Family

PostTransition-Noble

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

0.2738

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.604%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2712

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.696

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkqt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293907

Reference Citation

The crystal structure and related material properties of NdY2Ga8Ag3 were obtained from the Materials Project database (MP-ID: mp-3293907, 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_NdY2Ga8Ag3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.30399263
_cell_length_b   8.35507303
_cell_length_c   8.35507374
_cell_angle_alpha   69.34227185
_cell_angle_beta   75.07421485
_cell_angle_gamma   75.07421899
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdY2Ga8Ag3
_chemical_formula_sum   'Nd1 Y2 Ga8 Ag3'
_cell_volume   266.98977200
_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
  Nd  Nd0  1  0.00000000  0.00000000  0.00000000  1.0
  Y  Y1  1  0.30148938  0.69851062  0.69851062  1.0
  Y  Y2  1  0.69851062  0.30148938  0.30148938  1.0
  Ga  Ga3  1  0.33903992  0.29301518  0.02890499  1.0
  Ga  Ga4  1  0.66096008  0.70698482  0.97109501  1.0
  Ga  Ga5  1  0.33903992  0.02890499  0.29301518  1.0
  Ga  Ga6  1  0.66096008  0.97109501  0.70698482  1.0
  Ga  Ga7  1  0.14402763  0.57416107  0.13778466  1.0
  Ga  Ga8  1  0.85597237  0.42583893  0.86221534  1.0
  Ga  Ga9  1  0.14402763  0.13778466  0.57416107  1.0
  Ga  Ga10  1  0.85597237  0.86221534  0.42583893  1.0
  Ag  Ag11  1  0.50000000  0.30299446  0.69700554  1.0
  Ag  Ag12  1  0.50000000  0.69700554  0.30299446  1.0
  Ag  Ag13  1  0.00000000  0.50000000  0.50000000  1.0

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