Ce2Nd3AgSn3

高熵材料 HEA

MP-ID: mp-3294047 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Ce2Nd3AgSn3

MP-ID

mp-3294047

Elements

Sites

Density

7.4301

g/cm³

Volume

526.07

Å³

Cell a

6.5651

Cell b

9.6191

Cell c

9.6191

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
22.92	3.8798	1.2	(1,2,-3,-1)
27.17	3.2826	12.0	(2,0,-2,0)
28.35	3.1486	4.9	(0,3,-3,-1)
29.24	3.0540	1.8	(2,1,-3,0)
31.51	2.8390	66.8	(1,3,-4,-1)
32.24	2.7768	45.7	(0,3,-3,0)
32.24	2.7768	91.4	(0,3,-3,-3)
33.04	2.7113	100.0	(2,2,-4,-1)
33.04	2.7113	50.0	(2,1,-3,-2)
37.40	2.4048	1.0	(0,4,-4,-2)
39.67	2.2723	1.1	(2,3,-5,-1)
41.43	2.1794	11.4	(1,4,-5,-1)
41.43	2.1794	5.7	(1,-3,2,4)
42.65	2.1200	5.5	(2,3,-5,0)
43.45	2.0826	2.8	(0,4,-4,0)
46.83	1.9399	46.2	(2,4,-6,-2)
49.69	1.8350	16.9	(1,5,-6,-2)
50.19	1.8178	4.4	(0,5,-5,-1)
50.81	1.7970	17.7	(3,3,-6,-1)
52.00	1.7585	1.7	(2,4,-6,0)
52.00	1.7585	3.5	(2,4,-6,-4)
56.03	1.6413	14.0	(4,0,-4,0)
57.48	1.6032	11.7	(0,6,-6,-3)
58.00	1.5903	31.6	(2,5,-7,-1)

Get direct link

Energy Properties

Formation Energy/atom

-0.72736

eV/atom

Energy/atom

-28.00844

eV/atom

Energy above Hull

0.0009

eV/atom

Uncorrected Energy

-28.0084

eV/atom

Volume/atom

29.23

Å³

c/a Ratio

1.4652

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0212

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015250

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.333

Element Family

Lanthanide

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

0.2976

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.572%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4079

smaller = more stable mixing

VEC

4.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.718

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkwd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294047

Reference Citation

The crystal structure and related material properties of Ce2Nd3AgSn3 were obtained from the Materials Project database (MP-ID: mp-3294047, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ce2Nd3AgSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56512076
_cell_length_b   9.61912327
_cell_length_c   9.61912298
_cell_angle_alpha   119.99999902
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2Nd3AgSn3
_chemical_formula_sum   'Ce4 Nd6 Ag2 Sn6'
_cell_volume   526.07095201
_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
  Ce  Ce0  1  0.00000000  0.66666700  0.33333300  1.0
  Ce  Ce1  1  0.00000000  0.33333300  0.66666700  1.0
  Ce  Ce2  1  0.50000000  0.33333300  0.66666700  1.0
  Ce  Ce3  1  0.50000000  0.66666700  0.33333300  1.0
  Nd  Nd4  1  0.75000000  0.72117631  0.72117631  1.0
  Nd  Nd5  1  0.25000000  0.27882369  0.27882369  1.0
  Nd  Nd6  1  0.75000000  0.00000000  0.27882369  1.0
  Nd  Nd7  1  0.25000000  0.00000000  0.72117631  1.0
  Nd  Nd8  1  0.75000000  0.27882369  0.00000000  1.0
  Nd  Nd9  1  0.25000000  0.72117631  1.00000000  1.0
  Ag  Ag10  1  0.00000000  0.00000000  0.00000000  1.0
  Ag  Ag11  1  0.50000000  0.00000000  0.00000000  1.0
  Sn  Sn12  1  0.75000000  0.37360003  0.37360003  1.0
  Sn  Sn13  1  0.25000000  0.62639997  0.62639997  1.0
  Sn  Sn14  1  0.75000000  0.00000000  0.62639997  1.0
  Sn  Sn15  1  0.25000000  0.00000000  0.37360003  1.0
  Sn  Sn16  1  0.75000000  0.62639997  1.00000000  1.0
  Sn  Sn17  1  0.25000000  0.37360003  0.00000000  1.0

Get direct link