Zr18Ta7PtO6

高熵材料 HEA

MP-ID: mp-3293758 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Zr18Ta7PtO6

MP-ID

mp-3293758

Elements

Sites

Density

9.3215

g/cm³

Volume

570.00

Å³

Cell a

8.7793

Cell b

8.7139

Cell c

8.6252

α Angle

90.00

β Angle

90.00

γ Angle

120.25

Space Group

Amm2

Point Group

mm2

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
11.67	7.5840	89.7	(1,-1,0)
11.67	7.5839	89.7	(1,0,0)
11.76	7.5275	85.2	(0,1,0)
15.56	5.6954	4.4	(1,-1,1)
15.56	5.6954	4.4	(1,0,1)
15.63	5.6714	3.2	(0,1,1)
20.60	4.3126	9.8	(0,0,2)
23.46	3.7920	1.3	(2,-2,0)
23.46	3.7920	1.3	(2,0,0)
23.64	3.7637	1.5	(0,2,0)
23.73	3.7489	3.1	(1,-1,2)
23.73	3.7489	3.1	(1,0,2)
23.78	3.7420	2.5	(0,1,2)
25.66	3.4713	6.9	(2,-2,1)
25.66	3.4713	6.9	(2,0,1)
25.83	3.4496	6.3	(0,2,1)
29.03	3.0764	3.1	(2,-1,2)
29.14	3.0650	4.7	(1,-2,2)
29.14	3.0650	4.7	(1,1,2)
31.13	2.8727	4.9	(3,-2,0)
31.13	2.8726	4.9	(3,-1,0)
31.31	2.8573	4.5	(2,-3,0)
31.31	2.8572	4.5	(2,1,0)
31.41	2.8481	4.8	(1,-3,0)

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Energy Properties

Formation Energy/atom

-1.24373

eV/atom

Energy/atom

-27.39879

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.3988

eV/atom

Volume/atom

17.81

Å³

c/a Ratio

0.9825

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0175

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.563

Element Family

4d-TM

Solute Fraction

0.438

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0783

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9648

J/mol·K

Ω Parameter

3.3466

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.465%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8096

smaller = more stable mixing

VEC

4.406

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7778

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkla

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293758

Reference Citation

The crystal structure and related material properties of Zr18Ta7PtO6 were obtained from the Materials Project database (MP-ID: mp-3293758, 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_Zr18Ta7PtO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.77925119
_cell_length_b   8.71390337
_cell_length_c   8.62524446
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.24901298
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr18Ta7PtO6
_chemical_formula_sum   'Zr18 Ta7 Pt1 O6'
_cell_volume   570.00286814
_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
  Zr  Zr0  1  0.45420072  0.90839277  0.25000000  1.0
  Zr  Zr1  1  0.54575237  0.09150510  0.75000000  1.0
  Zr  Zr2  1  0.09403807  0.55034483  0.25000000  1.0
  Zr  Zr3  1  0.90745968  0.45364784  0.75000000  1.0
  Zr  Zr4  1  0.45631374  0.55033071  0.25000000  1.0
  Zr  Zr5  1  0.54615826  0.45366696  0.75000000  1.0
  Zr  Zr6  1  0.20715487  0.41431660  0.56729575  1.0
  Zr  Zr7  1  0.79271018  0.58543005  0.43776633  1.0
  Zr  Zr8  1  0.58706603  0.79172398  0.56129896  1.0
  Zr  Zr9  1  0.79271018  0.58543005  0.06223367  1.0
  Zr  Zr10  1  0.41239216  0.20568154  0.44024065  1.0
  Zr  Zr11  1  0.20715487  0.41431660  0.93270425  1.0
  Zr  Zr12  1  0.20463266  0.79172215  0.56131302  1.0
  Zr  Zr13  1  0.41239216  0.20568154  0.05975935  1.0
  Zr  Zr14  1  0.79331553  0.20568701  0.44022022  1.0
  Zr  Zr15  1  0.58706603  0.79172398  0.93870104  1.0
  Zr  Zr16  1  0.79331553  0.20568701  0.05977978  1.0
  Zr  Zr17  1  0.20463266  0.79172215  0.93868698  1.0
  Ta  Ta18  1  0.88736879  0.77476314  0.75000000  1.0
  Ta  Ta19  1  0.77808613  0.89225403  0.25000000  1.0
  Ta  Ta20  1  0.22168490  0.11053513  0.75000000  1.0
  Ta  Ta21  1  0.11419153  0.89225960  0.25000000  1.0
  Ta  Ta22  1  0.88884397  0.11053441  0.75000000  1.0
  Ta  Ta23  1  0.00123260  0.00247329  0.00260694  1.0
  Ta  Ta24  1  0.00123260  0.00247329  0.49739306  1.0
  Pt  Pt25  1  0.11530374  0.23050779  0.25000000  1.0
  O  O26  1  0.50110145  0.00218942  0.00059120  1.0
  O  O27  1  0.00119762  0.49569897  0.00268286  1.0
  O  O28  1  0.50110145  0.00218942  0.49940880  1.0
  O  O29  1  0.49449743  0.49570634  0.00267296  1.0
  O  O30  1  0.00119762  0.49569897  0.49731714  1.0
  O  O31  1  0.49449743  0.49570634  0.49732704  1.0

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