NdTlPd

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-30799 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

NdTlPd

MP-ID

mp-30799

Elements

Sites

Density

10.6849

g/cm³

Volume

212.15

Å³

Cell a

7.9324

Cell b

7.9324

Cell c

3.8933

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
12.89	6.8696	3.9	(1,0,-1,0)
22.42	3.9662	5.5	(2,-1,-1,0)
22.84	3.8933	5.3	(0,0,0,1)
32.22	2.7784	100.0	(2,-1,-1,1)
34.54	2.5965	51.8	(3,-1,-2,0)
34.83	2.5757	64.1	(2,0,-2,1)
39.35	2.2899	38.6	(3,0,-3,0)
41.82	2.1602	26.6	(3,-1,-2,1)
45.98	1.9738	2.6	(3,0,-3,1)
46.66	1.9466	20.3	(0,0,0,2)
47.73	1.9053	8.9	(4,-1,-3,0)
51.73	1.7671	5.4	(4,-2,-2,1)
52.36	1.7475	1.3	(2,-1,-1,2)
53.34	1.7174	5.6	(4,0,-4,0)
53.55	1.7114	9.1	(4,-1,-3,1)
58.57	1.5760	5.5	(5,-2,-3,0)
58.76	1.5713	6.5	(4,0,-4,1)
59.34	1.5575	22.2	(3,-1,-2,2)
61.90	1.4991	3.3	(5,-1,-4,0)
62.64	1.4831	19.7	(3,0,-3,2)
63.70	1.4609	33.1	(5,-2,-3,1)
66.88	1.3990	3.6	(5,-1,-4,1)
68.26	1.3739	2.2	(5,0,-5,0)
68.97	1.3616	6.0	(4,-1,-3,2)

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Energy Properties

Formation Energy/atom

-0.64353

eV/atom

Energy/atom

-4.75003

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.9090

eV/atom

Volume/atom

23.57

Å³

c/a Ratio

0.4908

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

76.140

GPa

G_VRH

28.036

GPa

Young's Modulus E

74.913

GPa

Poisson Ratio ν

0.336

Pugh Ratio K/G

2.716

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.306

Lame λ

57.449

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.333

Element Family

Lanthanide

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

0.2498

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.226%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4334

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.121

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnbcm aaadsokp aaaemsye aaaeuahc aaafsdlc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30799

Reference Citation

The crystal structure and related material properties of NdTlPd were obtained from the Materials Project database (MP-ID: mp-30799, 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_NdTlPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.93237342
_cell_length_b   7.93237338
_cell_length_c   3.89328318
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000016
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdTlPd
_chemical_formula_sum   'Nd3 Tl3 Pd3'
_cell_volume   212.15483006
_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
  Nd  Nd0  1  0.59711770  -0.00000000  0.50000000  1.0
  Nd  Nd1  1  0.40288230  0.40288230  0.50000000  1.0
  Nd  Nd2  1  0.00000000  0.59711770  0.50000000  1.0
  Tl  Tl3  1  0.26413775  0.00000000  -0.00000000  1.0
  Tl  Tl4  1  0.73586225  0.73586225  -0.00000000  1.0
  Tl  Tl5  1  -0.00000000  0.26413775  0.00000000  1.0
  Pd  Pd6  1  0.33333300  0.66666700  0.00000000  1.0
  Pd  Pd7  1  0.66666700  0.33333300  0.00000000  1.0
  Pd  Pd8  1  -0.00000000  0.00000000  0.50000000  1.0

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