CrSnRh2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1018066 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

CrSnRh2

MP-ID

mp-1018066

Elements

Sites

Density

10.1415

g/cm³

Volume

61.65

Å³

Cell a

4.6673

Cell b

4.6673

Cell c

4.6673

α Angle

127.78

β Angle

127.78

γ Angle

76.98

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 13)

2θ	d (Å)	I	hkl
24.87	3.5808	9.7	(1,0,0)
39.64	2.2736	100.0	(1,1,0)
43.18	2.0950	2.6	(2,1,-1)
44.09	2.0540	36.8	(1,-1,1)
49.93	1.8266	12.7	(2,2,-2)
51.28	1.7817	3.3	(1,0,1)
63.42	1.4667	1.9	(2,1,0)
64.12	1.4524	11.8	(0,0,2)
68.78	1.3650	19.2	(3,1,-1)
78.08	1.2240	26.8	(2,0,1)
84.77	1.1436	1.0	(3,2,-1)
85.40	1.1368	10.8	(2,2,0)
86.70	1.1231	10.5	(3,3,-2)

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Energy Properties

Formation Energy/atom

-0.28990

eV/atom

Energy/atom

-7.38771

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.3877

eV/atom

Volume/atom

15.41

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.3681

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.038410

μB/Å³

Elastic Properties

K_VRH

167.812

GPa

G_VRH

69.419

GPa

Young's Modulus E

183.020

GPa

Poisson Ratio ν

0.318

Pugh Ratio K/G

2.417

Vickers Hardness Est.

5.507

GPa

Ductility

Brittle

Anisotropy

1.201

Lame λ

121.533

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

5.3355

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.277%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2578

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.900

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Rh-rich Multi-Component

Matrix Element

Rh · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.2010

Homogeneous Poisson ν

0.3180

Debye Temperature

350.3

Sound Velocity

2,929.2

m/s

Homogeneity

0.3180

Related Tasks

Related computation task IDs (5)

aaaciqir aaadszqh aaadxxxo aaaeuonk aaafcazo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018066

Reference Citation

The crystal structure and related material properties of CrSnRh2 were obtained from the Materials Project database (MP-ID: mp-1018066, 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_CrSnRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66731871
_cell_length_b   4.66731871
_cell_length_c   4.66731871
_cell_angle_alpha   127.78248329
_cell_angle_beta   127.78248329
_cell_angle_gamma   76.97766232
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrSnRh2
_chemical_formula_sum   'Cr1 Sn1 Rh2'
_cell_volume   61.64960507
_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
  Cr  Cr0  1  0.00000000  0.00000000  0.00000000  1.0
  Sn  Sn1  1  0.50000000  0.50000000  0.00000000  1.0
  Rh  Rh2  1  0.75000000  0.25000000  0.50000000  1.0
  Rh  Rh3  1  0.25000000  0.75000000  0.50000000  1.0

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