TiPd

传统材料 TRA

MP-ID: mp-979261 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

TiPd

MP-ID

mp-979261

Elements

Sites

Density

8.2776

g/cm³

Volume

61.90

Å³

Cell a

2.7808

Cell b

4.8911

Cell c

4.5576

α Angle

90.00

β Angle

90.00

γ Angle

93.03

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

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 24)

2θ	d (Å)	I	hkl
18.16	4.8843	16.9	(0,1,0)
26.75	3.3322	46.7	(0,1,1)
32.24	2.7769	19.4	(1,0,0)
36.36	2.4708	9.7	(1,-1,0)
36.80	2.4422	43.7	(0,2,0)
37.94	2.3714	2.9	(1,0,1)
38.12	2.3610	12.3	(1,1,0)
39.55	2.2788	68.6	(0,0,2)
41.58	2.1721	100.0	(1,-1,1)
41.97	2.1526	54.6	(0,2,1)
43.15	2.0964	87.6	(1,1,1)
43.84	2.0651	3.6	(0,1,2)
51.09	1.7876	3.5	(1,2,0)
51.91	1.7616	10.6	(1,0,2)
52.57	1.7410	11.9	(1,-2,1)
54.80	1.6751	5.8	(1,-1,2)
55.12	1.6661	25.8	(0,2,2)
55.19	1.6642	3.1	(1,2,1)
56.09	1.6397	7.5	(1,1,2)
56.52	1.6281	4.3	(0,3,0)
64.20	1.4506	4.3	(0,1,3)
64.84	1.4380	11.1	(1,-3,0)
66.48	1.4065	3.2	(1,2,2)
67.45	1.3885	11.8	(2,0,0)

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Energy Properties

Formation Energy/atom

-0.54254

eV/atom

Energy/atom

-18.49164

eV/atom

Energy above Hull

0.0115

eV/atom

Uncorrected Energy

-18.4916

eV/atom

Volume/atom

15.48

Å³

c/a Ratio

1.6390

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

Ti · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.782

Family

Ti-based Alloy

Matrix Element

Ti · 0.500

Related Tasks

Related computation task IDs (5)

aaadnqvp aaadwpfw aaaeimeh aaaetqwt aaafxbwk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-979261

Reference Citation

The crystal structure and related material properties of TiPd were obtained from the Materials Project database (MP-ID: mp-979261, 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_TiPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78078498
_cell_length_b   4.89113511
_cell_length_c   4.55758651
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   93.02821345
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPd
_chemical_formula_sum   'Ti2 Pd2'
_cell_volume   61.90206487
_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
  Ti  Ti0  1  0.45478962  0.20032799  0.24999800  1.0
  Ti  Ti1  1  0.54521138  0.79967301  0.75000000  1.0
  Pd  Pd2  1  0.01180408  0.68446102  0.24999800  1.0
  Pd  Pd3  1  0.98819692  0.31553998  0.75000000  1.0

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