InCuPt2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-639659 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

InCuPt2

MP-ID

mp-639659

Elements

Sites

Density

15.2537

g/cm³

Volume

61.89

Å³

Cell a

3.7769

Cell b

4.0481

Cell c

4.0481

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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 16)

2θ	d (Å)	I	hkl
21.96	4.0481	1.6	(0,1,0)
23.56	3.7769	11.0	(1,0,0)
31.25	2.8624	11.0	(0,1,1)
32.42	2.7616	1.2	(1,1,0)
39.50	2.2813	100.0	(1,1,1)
44.78	2.0240	35.0	(0,2,0)
48.19	1.8884	14.1	(2,0,0)
51.21	1.7840	6.0	(1,2,0)
58.56	1.5763	4.1	(2,1,1)
65.18	1.4312	11.3	(0,2,2)
67.88	1.3808	20.1	(2,2,0)
70.34	1.3383	2.5	(1,2,2)
74.06	1.2801	2.2	(0,3,1)
78.97	1.2124	26.3	(1,3,1)
83.97	1.1524	11.4	(3,1,1)
85.04	1.1406	11.1	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.42813

eV/atom

Energy/atom

-34.52833

eV/atom

Energy above Hull

0.0001

eV/atom

Uncorrected Energy

-34.5283

eV/atom

Volume/atom

15.47

Å³

c/a Ratio

1.0718

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

168.560

GPa

G_VRH

60.566

GPa

Young's Modulus E

162.263

GPa

Poisson Ratio ν

0.340

Pugh Ratio K/G

2.783

Vickers Hardness Est.

3.661

GPa

Ductility

Brittle

Anisotropy

0.498

Lame λ

128.183

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4980

Homogeneous Poisson ν

0.3400

Debye Temperature

267.2

Sound Velocity

2,237.2

m/s

Homogeneity

0.3400

Related Tasks

Related computation task IDs (5)

aaadmsrz aaadsvha aaaehgdd aaaeutdk aaafwxcq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-639659

Reference Citation

The crystal structure and related material properties of InCuPt2 were obtained from the Materials Project database (MP-ID: mp-639659, 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_InCuPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77686609
_cell_length_b   4.04808140
_cell_length_c   4.04808140
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InCuPt2
_chemical_formula_sum   'In1 Cu1 Pt2'
_cell_volume   61.89136495
_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
  In  In0  1  -0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu1  1  0.00000000  -0.00000000  0.00000000  1.0
  Pt  Pt2  1  0.50000000  -0.00000000  0.50000000  1.0
  Pt  Pt3  1  0.50000000  0.50000000  0.00000000  1.0

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