Zr2Co(SiPt)2

高熵材料 HEA

MP-ID: mp-3293875 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

Zr2Co(SiPt)2

MP-ID

mp-3293875

Elements

Sites

Density

10.5796

g/cm³

Volume

215.88

Å³

Cell a

3.9584

Cell b

6.3987

Cell c

8.5234

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

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
17.33	5.1172	12.3	(0,1,1)
20.84	4.2617	9.0	(0,0,2)
22.46	3.9584	16.3	(1,0,0)
25.11	3.5470	21.7	(0,1,2)
27.89	3.1993	7.8	(0,2,0)
28.51	3.1310	8.4	(1,1,1)
30.83	2.9003	20.5	(1,0,2)
33.94	2.6416	100.0	(1,1,2)
34.54	2.5967	6.8	(0,1,3)
35.07	2.5586	2.2	(0,2,2)
36.10	2.4882	25.5	(1,2,0)
37.66	2.3885	53.8	(1,2,1)
41.60	2.1712	20.9	(1,1,3)
42.05	2.1488	15.1	(1,2,2)
42.42	2.1309	5.4	(0,0,4)
42.56	2.1244	16.6	(0,2,3)
43.75	2.0691	30.1	(0,3,1)
44.83	2.0217	28.8	(0,1,4)
45.85	1.9792	33.0	(2,0,0)
47.68	1.9073	11.2	(0,3,2)
48.52	1.8763	7.2	(1,0,4)
48.64	1.8719	15.8	(1,2,3)
49.37	1.8459	1.9	(2,1,1)
49.72	1.8337	8.5	(1,3,1)

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Energy Properties

Formation Energy/atom

-1.08642

eV/atom

Energy/atom

-26.69453

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.6945

eV/atom

Volume/atom

15.42

Å³

c/a Ratio

2.1532

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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

Zr · 0.286

Element Family

4d-TM

Solute Fraction

0.714

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

0.3741

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.393%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3618

smaller = more stable mixing

VEC

6.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-57.847

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkpn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293875

Reference Citation

The crystal structure and related material properties of Zr2Co(SiPt)2 were obtained from the Materials Project database (MP-ID: mp-3293875, 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…

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Raw CIF Data

# generated using pymatgen
data_Zr2Co(SiPt)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95840579
_cell_length_b   6.39864699
_cell_length_c   8.52339341
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Co(SiPt)2
_chemical_formula_sum   'Zr4 Co2 Si4 Pt4'
_cell_volume   215.88426983
_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
  Zr  Zr0  1  0.00000000  0.87663588  0.32598473  1.0
  Zr  Zr1  1  0.00000000  0.12336412  0.67401527  1.0
  Zr  Zr2  1  0.00000000  0.37663588  0.17401527  1.0
  Zr  Zr3  1  0.00000000  0.62336412  0.82598473  1.0
  Co  Co4  1  0.00000000  0.50000000  0.50000000  1.0
  Co  Co5  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si6  1  0.50000000  0.56690142  0.35688822  1.0
  Si  Si7  1  0.50000000  0.43309858  0.64311178  1.0
  Si  Si8  1  0.50000000  0.06690142  0.14311178  1.0
  Si  Si9  1  0.50000000  0.93309858  0.85688822  1.0
  Pt  Pt10  1  0.50000000  0.68929878  0.08386704  1.0
  Pt  Pt11  1  0.50000000  0.31070122  0.91613296  1.0
  Pt  Pt12  1  0.50000000  0.18929878  0.41613296  1.0
  Pt  Pt13  1  0.50000000  0.81070122  0.58386704  1.0

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