ZrPt3

传统材料 TRA 弹性数据 ELA

MP-ID: mp-30858 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

ZrPt3

MP-ID

mp-30858

Elements

Sites

Density

17.2272

g/cm³

Volume

65.21

Å³

Cell a

4.0250

Cell b

4.0250

Cell c

4.0250

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 11)

2θ	d (Å)	I	hkl
22.08	4.0250	6.5	(1,0,0)
31.43	2.8461	5.6	(1,1,0)
38.75	2.3238	100.0	(1,1,1)
45.05	2.0125	49.2	(2,0,0)
50.72	1.8000	3.2	(2,1,0)
55.96	1.6432	2.4	(2,1,1)
65.60	1.4230	32.3	(2,2,0)
70.14	1.3417	1.6	(2,2,1)
74.56	1.2728	1.1	(3,1,0)
78.88	1.2136	38.6	(3,1,1)
83.13	1.1619	11.4	(2,2,2)

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Energy Properties

Formation Energy/atom

-1.12215

eV/atom

Energy/atom

-45.42539

eV/atom

Energy above Hull

0.0168

eV/atom

Uncorrected Energy

-45.4254

eV/atom

Volume/atom

16.30

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

221.479

GPa

G_VRH

103.854

GPa

Young's Modulus E

269.446

GPa

Poisson Ratio ν

0.297

Pugh Ratio K/G

2.133

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.140

Lame λ

152.243

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.710

Family

Binary Alloy

Matrix Element

Pt · 0.750

Related Tasks

Related computation task IDs (5)

aaaciqji aaadrljq aaaehlkx aaaeujbh aaafjkmr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30858

Reference Citation

The crystal structure and related material properties of ZrPt3 were obtained from the Materials Project database (MP-ID: mp-30858, 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_ZrPt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.02496988
_cell_length_b   4.02496988
_cell_length_c   4.02496988
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPt3
_chemical_formula_sum   'Zr1 Pt3'
_cell_volume   65.20605175
_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  0.00000000  0.00000000  0.00000000  1.0
  Pt  Pt1  1  0.50000000  0.50000000  -0.00000000  1.0
  Pt  Pt2  1  0.50000000  -0.00000000  0.50000000  1.0
  Pt  Pt3  1  -0.00000000  0.50000000  0.50000000  1.0

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