Y3(P3Pd10)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3296167 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Y3(P3Pd10)2

MP-ID

mp-3296167

Elements

Sites

Density

9.4499

g/cm³

Volume

453.53

Å³

Cell a

8.6239

Cell b

8.6239

Cell c

8.6239

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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
20.60	4.3120	2.7	(1,0,-1)
29.29	3.0490	2.3	(2,2,0)
32.84	2.7271	20.0	(2,1,-1)
36.08	2.4895	5.0	(1,0,3)
36.08	2.4895	15.0	(3,1,0)
38.35	2.3471	100.0	(3,0,0)
41.90	2.1560	25.3	(2,0,-2)
43.92	2.0615	31.6	(3,1,-1)
44.58	2.0327	12.9	(4,1,1)
49.58	1.8386	10.2	(4,2,0)
54.24	1.6913	3.6	(3,1,-2)
60.75	1.5245	4.0	(4,4,0)
62.32	1.4900	1.1	(5,2,0)
62.83	1.4790	1.6	(1,0,5)
62.83	1.4790	4.9	(4,3,-1)
64.87	1.4373	16.4	(3,0,-3)
64.87	1.4373	7.4	(5,5,2)
66.38	1.4083	13.3	(5,0,0)
66.88	1.3990	1.0	(4,0,-2)
68.86	1.3636	5.0	(4,2,-2)
70.32	1.3387	7.4	(5,4,0)
74.17	1.2785	1.5	(5,3,-1)
74.17	1.2785	1.8	(4,-2,3)
76.53	1.2448	2.8	(2,0,6)

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Energy Properties

Formation Energy/atom

-0.75499

eV/atom

Energy/atom

-20.55369

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.5537

eV/atom

Volume/atom

15.64

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

Pd · 0.690

Element Family

N/A

Solute Fraction

0.310

Interstitial Fraction

0.207

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.651

Family

Interstitial Alloy

Matrix Element

Pd · 0.690

Related Tasks

Related computation task IDs (1)

aaahfnzr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296167

Reference Citation

The crystal structure and related material properties of Y3(P3Pd10)2 were obtained from the Materials Project database (MP-ID: mp-3296167, 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_Y3(P3Pd10)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.62393737
_cell_length_b   8.62393702
_cell_length_c   8.62393785
_cell_angle_alpha   60.00000058
_cell_angle_beta   60.00000192
_cell_angle_gamma   59.99999994
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3(P3Pd10)2
_chemical_formula_sum   'Y3 P6 Pd20'
_cell_volume   453.52559149
_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
  Y  Y0  1  0.25000000  0.25000000  0.25000000  1.0
  Y  Y1  1  0.75000000  0.75000000  0.75000000  1.0
  Y  Y2  1  0.00000000  0.00000000  0.00000000  1.0
  P  P3  1  0.73742913  0.26257087  0.26257087  1.0
  P  P4  1  0.26257087  0.73742913  0.73742913  1.0
  P  P5  1  0.26257087  0.73742913  0.26257087  1.0
  P  P6  1  0.73742913  0.26257087  0.73742913  1.0
  P  P7  1  0.26257087  0.26257087  0.73742913  1.0
  P  P8  1  0.73742913  0.73742913  0.26257087  1.0
  Pd  Pd9  1  0.38489555  0.38489555  0.38489555  1.0
  Pd  Pd10  1  0.61510445  0.61510445  0.61510445  1.0
  Pd  Pd11  1  0.38489555  0.38489555  0.84531134  1.0
  Pd  Pd12  1  0.38489555  0.84531134  0.38489555  1.0
  Pd  Pd13  1  0.61510445  0.61510445  0.15468866  1.0
  Pd  Pd14  1  0.61510445  0.15468866  0.61510445  1.0
  Pd  Pd15  1  0.84531134  0.38489555  0.38489555  1.0
  Pd  Pd16  1  0.15468866  0.61510445  0.61510445  1.0
  Pd  Pd17  1  0.34587554  1.00000000  0.00000000  1.0
  Pd  Pd18  1  0.65412446  0.00000000  1.00000000  1.0
  Pd  Pd19  1  0.00000000  0.34587554  0.65412446  1.0
  Pd  Pd20  1  1.00000000  0.65412446  0.34587554  1.0
  Pd  Pd21  1  0.00000000  0.34587554  0.00000000  1.0
  Pd  Pd22  1  0.65412446  1.00000000  0.34587554  1.0
  Pd  Pd23  1  1.00000000  0.65412446  1.00000000  1.0
  Pd  Pd24  1  0.34587554  0.00000000  0.65412446  1.0
  Pd  Pd25  1  1.00000000  1.00000000  0.34587554  1.0
  Pd  Pd26  1  0.00000000  0.00000000  0.65412446  1.0
  Pd  Pd27  1  0.65412446  0.34587554  0.00000000  1.0
  Pd  Pd28  1  0.34587554  0.65412446  1.00000000  1.0

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