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SmNi2HgPt2

高熵材料 HEA

MP-ID: mp-3251287 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
SmNi2HgPt2
MP-ID
mp-3251287
Elements
4
Sites
6
Density
14.3493
g/cm³
Volume
99.35
ų
Cell a
5.4038
Å
Cell b
5.1768
Å
Cell c
5.1768
Å
α Angle
59.01
°
β Angle
58.54
°
γ Angle
58.54
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
Yes
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
20.54 4.3242 8.4 (1,1,1)
21.34 4.1635 5.0 (0,0,1)
21.34 4.1635 5.0 (0,1,0)
23.99 3.7088 1.0 (1,1,0)
24.69 3.6053 16.3 (0,1,1)
34.70 2.5851 43.2 (1,2,1)
35.20 2.5497 30.8 (0,1,-1)
39.77 2.2665 100.0 (2,2,1)
41.10 2.1963 30.5 (1,2,0)
41.10 2.1961 18.0 (1,2,2)
41.54 2.1741 39.4 (0,2,1)
41.78 2.1621 25.4 (2,2,2)
43.47 2.0817 27.8 (0,2,0)
54.15 1.6939 2.3 (2,0,-1)
55.20 1.6640 1.6 (1,0,-2)
55.74 1.6490 2.7 (2,1,3)
55.74 1.6490 2.7 (2,3,1)
60.23 1.5365 4.5 (3,2,3)
60.23 1.5365 4.5 (3,3,2)
61.88 1.4995 12.5 (2,3,3)
62.84 1.4788 2.0 (1,0,3)
62.84 1.4788 5.9 (1,1,-2)
64.66 1.4415 3.9 (3,1,3)
64.66 1.4415 3.9 (3,3,1)
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Energy Properties

Formation Energy/atom
-0.61006
eV/atom
Energy/atom
-34.94999
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.9500
eV/atom
Volume/atom
16.56
ų
c/a Ratio
0.9580

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.6581
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.006620
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.333
Element Family
3d-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
2.4810
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.432%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3715
smaller = more stable mixing
VEC
9.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.771
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahczpn

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3251287
Reference Citation

The crystal structure and related material properties of SmNi2HgPt2 were obtained from the Materials Project database (MP-ID: mp-3251287, 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
Raw CIF Data 
# generated using pymatgen
data_SmNi2HgPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.40377779
_cell_length_b   5.17682227
_cell_length_c   5.17682271
_cell_angle_alpha   59.01297301
_cell_angle_beta   58.53884316
_cell_angle_gamma   58.53884839
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmNi2HgPt2
_chemical_formula_sum   'Sm1 Ni2 Hg1 Pt2'
_cell_volume   99.34821423
_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
  Sm  Sm0  1  0.99913964  0.00086036  0.00086036  1.0
  Ni  Ni1  1  0.62099379  0.62829126  0.12972117  1.0
  Ni  Ni2  1  0.62099379  0.12972117  0.62829126  1.0
  Hg  Hg3  1  0.25955229  0.24044771  0.24044771  1.0
  Pt  Pt4  1  0.12502189  0.62533975  0.62533975  1.0
  Pt  Pt5  1  0.62429860  0.62533975  0.62533975  1.0
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