NdEr2Ga8Ag3

高熵材料 HEA

MP-ID: mp-3295442 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

NdEr2Ga8Ag3

MP-ID

mp-3295442

Elements

Sites

Density

8.5732

g/cm³

Volume

263.45

Å³

Cell a

4.2883

Cell b

8.3128

Cell c

8.3128

α Angle

69.44

β Angle

75.05

γ Angle

75.05

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
11.57	7.6491	6.9	(0,1,0)
18.74	4.7349	2.4	(0,1,-1)
22.60	3.9340	1.7	(0,2,1)
22.76	3.9064	7.2	(1,1,0)
23.26	3.8246	2.5	(0,2,0)
27.50	3.2437	1.4	(0,2,2)
28.92	3.0872	6.0	(1,2,0)
28.92	3.0872	2.0	(1,-1,1)
29.11	3.0672	1.3	(0,2,-1)
29.33	3.0451	13.3	(1,2,2)
33.49	2.6760	16.1	(0,3,1)
35.04	2.5612	33.3	(1,3,1)
35.04	2.5612	100.0	(1,1,3)
35.20	2.5497	25.1	(0,3,0)
35.31	2.5422	25.2	(1,2,-1)
35.88	2.5027	6.2	(0,3,2)
35.99	2.4955	10.0	(1,3,2)
35.99	2.4955	10.0	(1,-1,-2)
38.01	2.3675	9.3	(0,2,-2)
38.02	2.3669	40.1	(1,3,0)
40.64	2.2201	5.4	(1,3,3)
40.64	2.2201	5.4	(1,-2,-2)
41.77	2.1624	27.9	(0,3,3)
42.14	2.1441	45.5	(2,1,1)

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Energy Properties

Formation Energy/atom

-0.51548

eV/atom

Energy/atom

-18.57824

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.5782

eV/atom

Volume/atom

18.82

Å³

c/a Ratio

1.9385

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

0.5533

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.821%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2662

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.216

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmxu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295442

Reference Citation

The crystal structure and related material properties of NdEr2Ga8Ag3 were obtained from the Materials Project database (MP-ID: mp-3295442, 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_NdEr2Ga8Ag3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28828202
_cell_length_b   8.31276574
_cell_length_c   8.31276565
_cell_angle_alpha   69.44420948
_cell_angle_beta   75.05251433
_cell_angle_gamma   75.05251135
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdEr2Ga8Ag3
_chemical_formula_sum   'Nd1 Er2 Ga8 Ag3'
_cell_volume   263.44572126
_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  0.50000000  0.50000000  0.50000000  1.0
  Er  Er1  1  0.19871491  0.80128509  0.80128509  1.0
  Er  Er2  1  0.80128509  0.19871491  0.19871491  1.0
  Ga  Ga3  1  0.35576285  0.36141178  0.92706052  1.0
  Ga  Ga4  1  0.64423715  0.63858822  0.07293948  1.0
  Ga  Ga5  1  0.35576285  0.92706052  0.36141178  1.0
  Ga  Ga6  1  0.64423715  0.07293948  0.63858822  1.0
  Ga  Ga7  1  0.16167532  0.47018669  0.20646466  1.0
  Ga  Ga8  1  0.83832468  0.52981331  0.79353534  1.0
  Ga  Ga9  1  0.16167532  0.20646466  0.47018669  1.0
  Ga  Ga10  1  0.83832468  0.79353534  0.52981331  1.0
  Ag  Ag11  1  0.50000000  0.00000000  0.00000000  1.0
  Ag  Ag12  1  1.00000000  0.80389281  0.19610719  1.0
  Ag  Ag13  1  0.00000000  0.19610719  0.80389281  1.0

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