Y5Pt3

传统材料 TRA

MP-ID: mp-1178745 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Y5Pt3

MP-ID

mp-1178745

Elements

Sites

Density

8.9293

g/cm³

Volume

383.01

Å³

Cell a

8.4537

Cell b

8.4537

Cell c

6.1885

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
12.09	7.3211	20.4	(1,0,-1,0)
21.02	4.2268	13.0	(2,-1,-1,0)
24.32	3.6605	3.5	(2,0,-2,0)
25.52	3.4904	36.8	(2,-1,-1,1)
28.85	3.0943	35.0	(0,0,0,2)
31.39	2.8502	2.1	(1,0,-1,2)
32.35	2.7671	10.5	(3,-1,-2,0)
32.35	2.7671	5.3	(2,1,-3,0)
35.54	2.5261	100.0	(3,-1,-2,1)
35.97	2.4968	73.2	(2,-1,-1,2)
36.83	2.4404	15.5	(3,-3,0,0)
36.83	2.4404	31.1	(3,0,-3,0)
38.08	2.3631	18.4	(2,0,-2,2)
44.63	2.0305	8.8	(4,-1,-3,0)
45.34	2.0000	11.9	(4,-2,-2,1)
47.10	1.9293	35.9	(4,-1,-3,1)
47.45	1.9161	7.8	(3,0,-3,2)
49.15	1.8539	6.8	(2,-1,-1,3)
52.43	1.7452	10.8	(4,-2,-2,2)
54.65	1.6796	1.1	(5,-2,-3,0)
55.57	1.6539	27.5	(3,-1,-2,3)
56.80	1.6209	3.7	(5,-2,-3,1)
56.80	1.6209	1.9	(3,2,-5,1)
57.70	1.5976	1.3	(5,-1,-4,0)

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Energy Properties

Formation Energy/atom

-1.05942

eV/atom

Energy/atom

-33.06332

eV/atom

Energy above Hull

0.0392

eV/atom

Uncorrected Energy

-33.0633

eV/atom

Volume/atom

23.94

Å³

c/a Ratio

0.7321

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

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.625

Element Family

N/A

Solute Fraction

0.375

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.653

Family

Binary Alloy

Matrix Element

Y · 0.625

Related Tasks

Related computation task IDs (5)

aaadnnae aaadtbbm aaaeluqd aaaetoua aaafygtu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1178745

Reference Citation

The crystal structure and related material properties of Y5Pt3 were obtained from the Materials Project database (MP-ID: mp-1178745, 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_Y5Pt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.45364920
_cell_length_b   8.45364920
_cell_length_c   6.18853236
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000533
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y5Pt3
_chemical_formula_sum   'Y10 Pt6'
_cell_volume   383.00700648
_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
  Y  Y0  1  0.66666700  0.33333300  0.00000000  1.0
  Y  Y1  1  0.33333300  0.66666700  0.00000000  1.0
  Y  Y2  1  0.33333300  0.66666700  0.50000000  1.0
  Y  Y3  1  0.66666700  0.33333300  0.50000000  1.0
  Y  Y4  1  0.75218673  0.75218673  0.75000000  1.0
  Y  Y5  1  0.24781327  0.00000000  0.75000000  1.0
  Y  Y6  1  0.00000000  0.24781327  0.75000000  1.0
  Y  Y7  1  0.24781327  0.24781327  0.25000000  1.0
  Y  Y8  1  0.75218673  -0.00000000  0.25000000  1.0
  Y  Y9  1  -0.00000000  0.75218673  0.25000000  1.0
  Pt  Pt10  1  0.39443831  0.39443831  0.75000000  1.0
  Pt  Pt11  1  0.60556169  -0.00000000  0.75000000  1.0
  Pt  Pt12  1  -0.00000000  0.60556169  0.75000000  1.0
  Pt  Pt13  1  0.60556169  0.60556169  0.25000000  1.0
  Pt  Pt14  1  0.39443831  0.00000000  0.25000000  1.0
  Pt  Pt15  1  0.00000000  0.39443831  0.25000000  1.0

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