SrNd(Si2Rh3)2

高熵材料 HEA

MP-ID: mp-3295671 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

SrNd(Si2Rh3)2

MP-ID

mp-3295671

Elements

Sites

Density

8.1514

g/cm³

Volume

195.90

Å³

Cell a

6.6734

Cell b

6.6734

Cell c

6.6734

α Angle

130.14

β Angle

115.61

γ Angle

85.59

Space Group

Imm2

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
15.40	5.7544	10.1	(1,0,0)
18.12	4.8970	2.3	(1,1,-1)
18.19	4.8780	4.6	(1,0,-1)
20.13	4.4119	8.7	(0,0,1)
20.13	4.4119	8.7	(1,-1,0)
25.04	3.5557	25.1	(1,-1,1)
27.21	3.2778	2.9	(1,1,-2)
30.12	2.9670	1.9	(2,1,-1)
31.08	2.8772	54.6	(2,0,0)
31.13	2.8734	68.6	(0,1,-2)
31.13	2.8734	68.6	(2,-1,0)
31.69	2.8236	3.4	(2,1,-2)
31.69	2.8236	3.4	(1,2,-1)
31.82	2.8127	2.3	(1,-1,-1)
35.53	2.5270	9.9	(1,0,-2)
35.53	2.5270	3.3	(1,-2,0)
36.70	2.4485	100.0	(2,2,-2)
36.85	2.4390	91.1	(2,0,-2)
36.85	2.4390	91.1	(0,2,0)
40.81	2.2112	32.5	(1,2,-3)
40.81	2.2112	97.4	(2,1,0)
40.91	2.2059	24.6	(0,0,2)
40.91	2.2059	24.6	(2,-2,0)
41.33	2.1844	12.3	(1,-1,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.02884

eV/atom

Energy/atom

-19.73518

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.7352

eV/atom

Volume/atom

16.32

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

1.1587

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.597%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4396

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.173

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfngp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295671

Reference Citation

The crystal structure and related material properties of SrNd(Si2Rh3)2 were obtained from the Materials Project database (MP-ID: mp-3295671, 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_SrNd(Si2Rh3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67341597
_cell_length_b   6.67341530
_cell_length_c   6.67341647
_cell_angle_alpha   130.14494401
_cell_angle_beta   115.60852396
_cell_angle_gamma   85.58710625
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrNd(Si2Rh3)2
_chemical_formula_sum   'Sr1 Nd1 Si4 Rh6'
_cell_volume   195.89771285
_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
  Sr  Sr0  1  0.75000000  0.02940589  0.27940589  1.0
  Nd  Nd1  1  0.25000000  0.95938873  0.70938873  1.0
  Si  Si2  1  0.57991886  0.37898988  0.79907202  1.0
  Si  Si3  1  0.42449442  0.62251714  0.19802272  1.0
  Si  Si4  1  0.07550558  0.27352831  0.19802272  1.0
  Si  Si5  1  0.92008114  0.71915317  0.79907202  1.0
  Rh  Rh6  1  0.21880687  0.50508360  0.71984975  1.0
  Rh  Rh7  1  0.71476615  0.00104289  0.71984975  1.0
  Rh  Rh8  1  0.78523385  0.50508360  0.28627674  1.0
  Rh  Rh9  1  0.28119313  0.00104289  0.28627674  1.0
  Rh  Rh10  1  0.49361454  0.50238245  0.49599699  1.0
  Rh  Rh11  1  0.00638546  0.50238245  0.00876792  1.0

Get direct link