TaPd

传统材料 TRA 弹性数据 ELA

MP-ID: mp-999133 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

TaPd

MP-ID

mp-999133

Elements

Sites

Density

14.5164

g/cm³

Volume

65.74

Å³

Cell a

3.2874

Cell b

3.2874

Cell c

6.0834

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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 19)

2θ	d (Å)	I	hkl
14.56	6.0834	4.3	(0,0,1)
29.36	3.0417	2.1	(0,0,2)
30.92	2.8922	9.7	(1,0,1)
38.74	2.3246	58.7	(1,1,0)
40.40	2.2326	100.0	(1,0,2)
41.59	2.1714	1.5	(1,1,1)
44.69	2.0278	1.5	(0,0,3)
49.34	1.8470	2.0	(1,1,2)
55.94	1.6437	20.2	(2,0,0)
60.60	1.5281	2.6	(1,1,3)
60.92	1.5209	6.5	(0,0,4)
65.29	1.4290	2.6	(2,1,1)
67.91	1.3803	2.9	(1,0,4)
71.24	1.3237	37.4	(2,1,2)
74.28	1.2769	1.5	(2,0,3)
74.57	1.2727	14.4	(1,1,4)
83.10	1.1623	6.5	(2,2,0)
85.01	1.1410	1.3	(1,0,5)
87.35	1.1163	9.8	(2,0,4)

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Energy Properties

Formation Energy/atom

-0.36691

eV/atom

Energy/atom

-36.14305

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.1431

eV/atom

Volume/atom

16.44

Å³

c/a Ratio

1.8505

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

201.830

GPa

G_VRH

71.407

GPa

Young's Modulus E

191.622

GPa

Poisson Ratio ν

0.342

Pugh Ratio K/G

2.826

Vickers Hardness Est.

4.203

GPa

Ductility

Brittle

Anisotropy

2.270

Lame λ

154.225

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ta · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.2700

Homogeneous Poisson ν

0.3420

Debye Temperature

291.6

Sound Velocity

2,490.9

m/s

Homogeneity

0.3420

Related Tasks

Related computation task IDs (5)

aaaciplw aaadszee aaaehghg aaaeumma aaafditi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999133

Reference Citation

The crystal structure and related material properties of TaPd were obtained from the Materials Project database (MP-ID: mp-999133, 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_TaPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28743175
_cell_length_b   3.28743175
_cell_length_c   6.08338802
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPd
_chemical_formula_sum   'Ta2 Pd2'
_cell_volume   65.74443670
_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
  Ta  Ta0  1  0.75000000  0.75000000  0.85481607  1.0
  Ta  Ta1  1  0.25000000  0.25000000  0.14518393  1.0
  Pd  Pd2  1  0.75000000  0.75000000  0.36906127  1.0
  Pd  Pd3  1  0.25000000  0.25000000  0.63093873  1.0

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