Nd7Pd3

传统材料 TRA

MP-ID: mp-1106115 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Nd7Pd3

MP-ID

mp-1106115

Elements

Sites

Density

7.5447

g/cm³

Volume

584.99

Å³

Cell a

6.5013

Cell b

10.1753

Cell c

10.1753

α Angle

119.65

β Angle

90.00

γ Angle

90.00

Space Group

P6_3mc

Point Group

6mm

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
10.00	8.8429	1.4	(0,1,-1,0)
16.93	5.2380	9.6	(1,1,-2,0)
16.96	5.2283	4.8	(1,1,-2,-1)
17.34	5.1145	3.0	(0,1,-1,1)
17.43	5.0876	5.9	(0,2,-2,-1)
26.63	3.3474	9.2	(0,2,-2,1)
26.73	3.3348	9.1	(0,3,-3,-1)
26.79	3.3273	8.8	(0,3,-3,-2)
27.44	3.2507	8.2	(2,0,-2,0)
29.27	3.0510	78.5	(2,1,-3,0)
29.29	3.0491	39.0	(2,1,-3,-1)
30.03	2.9761	84.4	(1,2,-3,1)
30.12	2.9672	83.4	(1,3,-4,-1)
30.17	2.9619	83.6	(1,-2,1,3)
30.32	2.9477	31.3	(0,3,-3,0)
30.49	2.9322	15.4	(0,3,-3,-3)
32.64	2.7434	8.6	(2,1,-3,1)
32.69	2.7393	16.8	(2,2,-4,-1)
33.38	2.6846	100.0	(1,3,-4,0)
33.53	2.6729	49.7	(1,3,-4,-3)
34.24	2.6190	92.8	(2,2,-4,0)
34.30	2.6142	45.7	(2,2,-4,-2)
35.09	2.5573	39.8	(0,2,-2,2)
35.28	2.5438	78.3	(0,4,-4,-2)

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Energy Properties

Formation Energy/atom

-0.49329

eV/atom

Energy/atom

-5.38496

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-5.3850

eV/atom

Volume/atom

29.25

Å³

c/a Ratio

1.5651

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0036

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.700

Element Family

N/A

Solute Fraction

0.300

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.723

Family

Binary Alloy

Matrix Element

Nd · 0.700

Related Tasks

Related computation task IDs (1)

aaaedffj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1106115

Reference Citation

The crystal structure and related material properties of Nd7Pd3 were obtained from the Materials Project database (MP-ID: mp-1106115, 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_Nd7Pd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.50131300
_cell_length_b   10.17534060
_cell_length_c   10.17534060
_cell_angle_alpha   119.65091927
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd7Pd3
_chemical_formula_sum   'Nd14 Pd6'
_cell_volume   584.98745992
_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
  Nd  Nd0  1  0.45072100  0.33348100  0.66651900  1.0
  Nd  Nd1  1  0.95072100  0.66651900  0.33348100  1.0
  Nd  Nd2  1  0.24514800  0.12668500  0.87331500  1.0
  Nd  Nd3  1  0.24436200  0.74694100  0.87336800  1.0
  Nd  Nd4  1  0.24436200  0.12663200  0.25305900  1.0
  Nd  Nd5  1  0.74514800  0.87331500  0.12668500  1.0
  Nd  Nd6  1  0.74436200  0.25305900  0.12663200  1.0
  Nd  Nd7  1  0.74436200  0.87336800  0.74694100  1.0
  Nd  Nd8  1  0.44615300  0.53839400  0.46160600  1.0
  Nd  Nd9  1  0.44521000  0.92336700  0.46166500  1.0
  Nd  Nd10  1  0.44521000  0.53833500  0.07663300  1.0
  Nd  Nd11  1  0.94615300  0.46160600  0.53839400  1.0
  Nd  Nd12  1  0.94521000  0.07663300  0.53833500  1.0
  Nd  Nd13  1  0.94521000  0.46166500  0.92336700  1.0
  Pd  Pd14  1  0.19067500  0.81090100  0.18909900  1.0
  Pd  Pd15  1  0.19058000  0.37782500  0.18882000  1.0
  Pd  Pd16  1  0.19058000  0.81118000  0.62217500  1.0
  Pd  Pd17  1  0.69067500  0.18909900  0.81090100  1.0
  Pd  Pd18  1  0.69058000  0.62217500  0.81118000  1.0
  Pd  Pd19  1  0.69058000  0.18882000  0.37782500  1.0

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