YTlPd

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-11547 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

YTlPd

MP-ID

mp-11547

Elements

Sites

Density

9.9712

g/cm³

Volume

199.69

Å³

Cell a

7.7955

Cell b

7.7955

Cell c

3.7944

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

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
13.11	6.7511	15.3	(1,0,-1,0)
22.81	3.8978	28.7	(2,-1,-1,0)
23.45	3.7944	27.3	(0,0,0,1)
32.94	2.7189	100.0	(2,-1,-1,1)
32.94	2.7189	50.0	(1,-2,1,1)
35.17	2.5517	78.5	(3,-1,-2,0)
35.60	2.5220	96.6	(2,0,-2,1)
40.07	2.2504	69.2	(3,0,-3,0)
42.70	2.1174	21.5	(2,1,-3,1)
42.70	2.1174	43.1	(3,-1,-2,1)
46.94	1.9356	12.8	(3,0,-3,1)
47.95	1.8972	31.6	(0,0,0,2)
48.63	1.8724	1.8	(3,1,-4,0)
48.63	1.8724	9.0	(4,-1,-3,0)
49.93	1.8265	1.2	(1,0,-1,2)
52.81	1.7336	8.8	(4,-2,-2,1)
53.73	1.7059	6.4	(2,-1,-1,2)
54.36	1.6878	8.3	(4,0,-4,0)
54.36	1.6878	4.1	(4,-4,0,0)
54.66	1.6791	5.6	(4,-1,-3,1)
59.70	1.5488	2.0	(3,2,-5,0)
59.70	1.5488	9.9	(5,-2,-3,0)
59.99	1.5421	11.1	(4,0,-4,1)
60.84	1.5225	32.5	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

-0.72673

eV/atom

Energy/atom

-32.87785

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.8779

eV/atom

Volume/atom

22.19

Å³

c/a Ratio

0.4867

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

81.983

GPa

G_VRH

25.047

GPa

Young's Modulus E

68.196

GPa

Poisson Ratio ν

0.361

Pugh Ratio K/G

3.273

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.949

Lame λ

65.285

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.2686

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.318%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4023

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-47.655

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnofk aaadsqks aaaemkir aaaeubmn aaafivta

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11547

Reference Citation

The crystal structure and related material properties of YTlPd were obtained from the Materials Project database (MP-ID: mp-11547, 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_YTlPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.79553712
_cell_length_b   7.79553695
_cell_length_c   3.79440607
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999639
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTlPd
_chemical_formula_sum   'Y3 Tl3 Pd3'
_cell_volume   199.69469701
_cell_formula_units_Z   3
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  1.00000000  0.59723453  0.50000000  1.0
  Y  Y1  1  0.40276547  0.40276547  0.50000000  1.0
  Y  Y2  1  0.59723453  1.00000000  0.50000000  1.0
  Tl  Tl3  1  1.00000000  0.26716824  0.00000000  1.0
  Tl  Tl4  1  0.26716824  1.00000000  0.00000000  1.0
  Tl  Tl5  1  0.73283176  0.73283176  -0.00000000  1.0
  Pd  Pd6  1  0.33333300  0.66666700  -0.00000000  1.0
  Pd  Pd7  1  -0.00000000  -0.00000000  0.50000000  1.0
  Pd  Pd8  1  0.66666700  0.33333300  0.00000000  1.0

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