Ca4Cd4Hg3Pt

高熵材料 HEA

MP-ID: mp-3293969 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ca4Cd4Hg3Pt

MP-ID

mp-3293969

Elements

Sites

Density

7.8487

g/cm³

Volume

297.64

Å³

Cell a

4.5257

Cell b

7.4004

Cell c

8.8874

α Angle

90.66

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
15.49	5.7189	15.6	(0,1,-1)
15.67	5.6549	12.6	(0,1,1)
19.98	4.4434	8.7	(0,0,2)
22.04	4.0329	100.0	(1,0,1)
23.23	3.8288	36.1	(0,1,-2)
23.47	3.7903	35.7	(0,1,2)
24.05	3.6999	68.1	(0,2,0)
25.09	3.5489	12.5	(1,1,-1)
25.20	3.5334	11.2	(1,1,1)
26.20	3.4019	1.1	(0,2,1)
30.58	2.9231	13.0	(1,1,-2)
30.77	2.9058	15.0	(1,1,2)
31.23	2.8645	35.4	(1,2,0)
31.28	2.8594	1.2	(0,2,-2)
31.65	2.8274	1.9	(0,2,2)
32.43	2.7610	5.1	(0,1,-3)
32.69	2.7393	4.3	(0,1,3)
32.76	2.7334	62.4	(1,2,-1)
32.94	2.7193	62.1	(1,2,1)
36.24	2.4785	85.7	(1,0,3)
37.19	2.4174	7.5	(1,2,-2)
37.51	2.3979	6.1	(1,2,2)
37.74	2.3838	6.7	(0,3,-1)
37.97	2.3698	8.4	(0,3,1)

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Energy Properties

Formation Energy/atom

-0.53904

eV/atom

Energy/atom

-26.21939

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.2194

eV/atom

Volume/atom

24.80

Å³

c/a Ratio

1.9638

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Ca · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

0.2290

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.684%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4484

smaller = more stable mixing

VEC

8.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.283

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfktd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293969

Reference Citation

The crystal structure and related material properties of Ca4Cd4Hg3Pt were obtained from the Materials Project database (MP-ID: mp-3293969, 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_Ca4Cd4Hg3Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52567721
_cell_length_b   7.40037126
_cell_length_c   8.88743297
_cell_angle_alpha   90.65562271
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4Cd4Hg3Pt
_chemical_formula_sum   'Ca4 Cd4 Hg3 Pt1'
_cell_volume   297.63567716
_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
  Ca  Ca0  1  0.25000000  0.05127957  0.30121839  1.0
  Ca  Ca1  1  0.25000000  0.51820226  0.17991178  1.0
  Ca  Ca2  1  0.75000000  0.95975059  0.68478054  1.0
  Ca  Ca3  1  0.75000000  0.45210146  0.83636448  1.0
  Cd  Cd4  1  0.25000000  0.15129203  0.94832851  1.0
  Cd  Cd5  1  0.25000000  0.64381761  0.55669646  1.0
  Cd  Cd6  1  0.75000000  0.87124426  0.05620121  1.0
  Cd  Cd7  1  0.75000000  0.35374687  0.43374889  1.0
  Hg  Hg8  1  0.25000000  0.25102610  0.62640315  1.0
  Hg  Hg9  1  0.25000000  0.75002289  0.87707488  1.0
  Hg  Hg10  1  0.75000000  0.75027181  0.36985633  1.0
  Pt  Pt11  1  0.75000000  0.24724554  0.12941437  1.0

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