TiPd3

传统材料 TRA

MP-ID: mp-1105911 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

TiPd3

MP-ID

mp-1105911

Elements

Sites

Density

10.3003

g/cm³

Volume

236.74

Å³

Cell a

5.5145

Cell b

5.5145

Cell c

8.9896

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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
18.58	4.7757	1.1	(1,-1,0,0)
18.58	4.7757	2.3	(1,0,-1,0)
21.06	4.2175	2.6	(1,-1,0,-1)
21.06	4.2175	2.6	(1,-1,0,1)
21.06	4.2175	5.2	(1,0,-1,-1)
21.06	4.2175	5.2	(1,0,-1,1)
27.25	3.2731	4.2	(1,-1,0,-2)
27.25	3.2731	4.2	(1,-1,0,2)
27.25	3.2731	8.5	(1,0,-1,-2)
27.25	3.2731	8.5	(1,0,-1,2)
32.47	2.7572	9.6	(2,-1,-1,0)
32.47	2.7572	4.8	(1,1,-2,0)
35.36	2.5382	1.4	(1,0,-1,-3)
35.36	2.5382	1.4	(1,0,-1,3)
37.67	2.3878	7.5	(2,-2,0,0)
37.67	2.3878	15.0	(2,0,-2,0)
39.03	2.3078	20.3	(2,-2,0,-1)
39.03	2.3078	20.3	(2,-2,0,1)
39.03	2.3078	40.6	(2,0,-2,-1)
39.03	2.3078	40.6	(2,0,-2,1)
40.12	2.2474	100.0	(0,0,0,4)
42.89	2.1087	46.3	(2,-2,0,-2)
42.89	2.1087	46.3	(2,-2,0,2)
42.89	2.1087	92.7	(2,0,-2,-2)

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Energy Properties

Formation Energy/atom

-0.65427

eV/atom

Energy/atom

-21.10905

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.1091

eV/atom

Volume/atom

14.80

Å³

c/a Ratio

1.6302

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

Pd · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.721

Family

Binary Alloy

Matrix Element

Pd · 0.750

Related Tasks

Related computation task IDs (5)

aaadnill aaadrmhe aaaeljrb aaaerodd aaafinee

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1105911

Reference Citation

The crystal structure and related material properties of TiPd3 were obtained from the Materials Project database (MP-ID: mp-1105911, 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_TiPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51447462
_cell_length_b   5.51447462
_cell_length_c   8.98957295
_cell_angle_alpha   89.99991736
_cell_angle_beta   90.00008264
_cell_angle_gamma   120.00019718
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPd3
_chemical_formula_sum   'Ti4 Pd12'
_cell_volume   236.74298197
_cell_formula_units_Z   4
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
  Ti  Ti0  1  0.99999983  0.00000017  0.50001977  1.0
  Ti  Ti1  1  0.99999984  0.00000016  0.99998052  1.0
  Ti  Ti2  1  0.66668071  0.33331929  0.75000124  1.0
  Ti  Ti3  1  0.33331898  0.66668102  0.24999816  1.0
  Pd  Pd4  1  0.50000123  0.00000388  0.49999518  1.0
  Pd  Pd5  1  0.50000118  0.49999882  0.49999513  1.0
  Pd  Pd6  1  0.99999512  0.49999877  0.49999518  1.0
  Pd  Pd7  1  0.50000124  0.00000392  0.00000511  1.0
  Pd  Pd8  1  0.50000120  0.49999880  0.00000515  1.0
  Pd  Pd9  1  0.99999508  0.49999876  0.00000511  1.0
  Pd  Pd10  1  0.16651660  0.33302970  0.75000169  1.0
  Pd  Pd11  1  0.16651518  0.83348482  0.75000169  1.0
  Pd  Pd12  1  0.66697030  0.83348340  0.75000169  1.0
  Pd  Pd13  1  0.83348079  0.66696628  0.24999738  1.0
  Pd  Pd14  1  0.83348399  0.16651601  0.24999861  1.0
  Pd  Pd15  1  0.33303372  0.16651921  0.24999738  1.0

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