ThPd

传统材料 TRA

MP-ID: mp-30838 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

ThPd

MP-ID

mp-30838

Elements

Sites

Density

11.5006

g/cm³

Volume

195.48

Å³

Cell a

4.5717

Cell b

5.8652

Cell c

7.2902

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

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 24)

2θ	d (Å)	I	hkl
24.42	3.6451	4.2	(0,0,2)
24.69	3.6057	22.5	(1,1,0)
27.60	3.2320	29.9	(1,1,-1)
27.60	3.2320	29.9	(1,1,1)
28.84	3.0959	7.7	(0,1,-2)
28.84	3.0959	7.7	(0,1,2)
30.48	2.9326	5.3	(0,2,0)
31.39	2.8501	100.0	(1,0,2)
32.92	2.7207	42.0	(0,2,-1)
32.92	2.7207	42.0	(0,2,1)
35.00	2.5634	44.3	(1,1,-2)
35.00	2.5634	44.2	(1,1,2)
38.51	2.3380	39.1	(1,2,-1)
38.51	2.3380	39.1	(1,2,1)
39.42	2.2858	54.2	(2,0,0)
40.17	2.2450	14.8	(0,1,-3)
40.17	2.2450	14.9	(0,1,3)
44.32	2.0439	1.8	(1,2,-2)
44.32	2.0439	1.8	(1,2,2)
44.99	2.0151	4.8	(1,1,-3)
44.99	2.0151	4.9	(1,1,3)
46.92	1.9366	1.7	(2,0,2)
49.57	1.8389	3.7	(2,1,-2)
49.57	1.8389	1.9	(2,-1,-2)

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Energy Properties

Formation Energy/atom

-0.77875

eV/atom

Energy/atom

-48.99661

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-48.9966

eV/atom

Volume/atom

24.43

Å³

c/a Ratio

1.5947

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

Th · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.624

Family

Binary Alloy

Matrix Element

Th · 0.500

Related Tasks

Related computation task IDs (5)

aaadmuqw aaadsagx aaaemraw aaaeumjy aaafsbjm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30838

Reference Citation

The crystal structure and related material properties of ThPd were obtained from the Materials Project database (MP-ID: mp-30838, 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_ThPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57165089
_cell_length_b   5.86521681
_cell_length_c   7.29016428
_cell_angle_alpha   90.00053391
_cell_angle_beta   90.00000097
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThPd
_chemical_formula_sum   'Th4 Pd4'
_cell_volume   195.47645036
_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
  Th  Th0  1  0.25000001  0.13970793  0.17938495  1.0
  Th  Th1  1  0.74999999  0.86029207  0.82061505  1.0
  Th  Th2  1  0.74999999  0.63973163  0.32053314  1.0
  Th  Th3  1  0.25000001  0.36026837  0.67946686  1.0
  Pd  Pd4  1  0.25000000  0.64893367  0.04824651  1.0
  Pd  Pd5  1  0.75000000  0.35106633  0.95175349  1.0
  Pd  Pd6  1  0.74999999  0.14893042  0.45172969  1.0
  Pd  Pd7  1  0.25000001  0.85106958  0.54827031  1.0

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