SmCd2Ga2Ni

高熵材料 HEA

MP-ID: mp-3251550 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

SmCd2Ga2Ni

MP-ID

mp-3251550

Elements

Sites

Density

8.3979

g/cm³

Volume

226.73

Å³

Cell a

8.5328

Cell b

8.5328

Cell c

6.6632

α Angle

90.00

β Angle

90.00

γ Angle

152.14

Space Group

Cmcm

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
22.29	3.9878	1.3	(0,1,0)
22.29	3.9878	1.3	(1,0,0)
25.32	3.5171	1.8	(2,-2,1)
26.04	3.4218	2.2	(1,0,1)
26.76	3.3316	3.8	(0,0,2)
27.05	3.2961	3.9	(1,-2,0)
27.05	3.2961	3.9	(2,-1,0)
32.43	2.7606	1.0	(3,-3,0)
34.55	2.5958	24.7	(2,-2,2)
34.79	2.5789	28.4	(2,-3,0)
34.79	2.5789	28.4	(3,-2,0)
35.10	2.5568	100.0	(1,0,2)
35.19	2.5504	26.7	(3,-3,1)
37.39	2.4050	21.9	(2,-3,1)
37.39	2.4050	21.9	(3,-2,1)
38.42	2.3432	6.4	(2,-1,2)
42.12	2.1453	3.4	(1,-1,3)
42.53	2.1257	20.5	(3,-3,2)
44.08	2.0543	33.6	(1,1,0)
44.42	2.0393	3.3	(3,-2,2)
45.90	1.9772	4.6	(4,-4,1)
46.39	1.9573	7.9	(2,-2,3)
46.82	1.9404	4.9	(1,0,3)
49.49	1.8419	2.9	(2,-1,3)

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Energy Properties

Formation Energy/atom

-0.49800

eV/atom

Energy/atom

-17.96637

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.9664

eV/atom

Volume/atom

18.89

Å³

c/a Ratio

0.7809

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

Cd · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.9852

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.313%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2405

smaller = more stable mixing

VEC

7.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.103

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczzq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251550

Reference Citation

The crystal structure and related material properties of SmCd2Ga2Ni were obtained from the Materials Project database (MP-ID: mp-3251550, 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_SmCd2Ga2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.53278660
_cell_length_b   8.53278757
_cell_length_c   6.66321924
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   152.13759657
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmCd2Ga2Ni
_chemical_formula_sum   'Sm2 Cd4 Ga4 Ni2'
_cell_volume   226.72947524
_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
  Sm  Sm0  1  0.37056108  0.62943892  0.75000000  1.0
  Sm  Sm1  1  0.62943892  0.37056108  0.25000000  1.0
  Cd  Cd2  1  0.00000000  0.00000000  0.00000000  1.0
  Cd  Cd3  1  0.00000000  0.00000000  0.50000000  1.0
  Cd  Cd4  1  0.57449860  0.42550140  0.75000000  1.0
  Cd  Cd5  1  0.42550140  0.57449860  0.25000000  1.0
  Ga  Ga6  1  0.19220299  0.80779701  0.94562401  1.0
  Ga  Ga7  1  0.80779701  0.19220299  0.05437599  1.0
  Ga  Ga8  1  0.19220299  0.80779701  0.55437599  1.0
  Ga  Ga9  1  0.80779701  0.19220299  0.44562401  1.0
  Ni  Ni10  1  0.72980584  0.27019416  0.75000000  1.0
  Ni  Ni11  1  0.27019416  0.72980584  0.25000000  1.0

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