Nd7Pt3

传统材料 TRA

MP-ID: mp-1105567 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Nd7Pt3

MP-ID

mp-1105567

Elements

Sites

Density

9.0327

g/cm³

Volume

586.42

Å³

Cell a

6.5226

Cell b

10.1959

Cell c

10.1959

α Angle

120.14

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
16.90	5.2477	18.8	(1,1,-2,-1)
16.91	5.2439	37.2	(1,1,-2,0)
17.40	5.0980	13.8	(0,2,-2,-1)
17.43	5.0875	6.9	(0,1,-1,1)
20.10	4.4180	4.6	(0,2,-2,-2)
20.14	4.4089	9.1	(0,2,-2,0)
24.33	3.6579	7.0	(1,2,-3,-2)
24.37	3.6527	14.0	(1,2,-3,0)
27.35	3.2613	15.6	(2,0,-2,0)
29.19	3.0596	27.2	(2,1,-3,-1)
29.20	3.0588	54.3	(2,1,-3,0)
30.07	2.9720	57.8	(1,3,-4,-2)
30.09	2.9699	57.8	(1,3,-4,-1)
30.13	2.9665	57.5	(1,2,-3,1)
30.35	2.9453	17.0	(0,3,-3,-3)
30.41	2.9393	33.6	(0,3,-3,0)
32.59	2.7473	20.0	(2,2,-4,-1)
32.61	2.7456	10.0	(2,1,-3,1)
33.38	2.6843	50.5	(1,3,-4,-3)
33.44	2.6798	100.0	(1,3,-4,0)
34.17	2.6239	47.7	(2,2,-4,-2)
34.20	2.6219	94.9	(2,2,-4,0)
35.21	2.5490	90.5	(0,4,-4,-2)
35.28	2.5437	45.2	(0,2,-2,2)

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Energy Properties

Formation Energy/atom

-0.73836

eV/atom

Energy/atom

-5.89741

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-5.8974

eV/atom

Volume/atom

29.32

Å³

c/a Ratio

1.5632

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0021

μB

Mag. Ordering

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

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)

aaaeclzk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1105567

Reference Citation

The crystal structure and related material properties of Nd7Pt3 were obtained from the Materials Project database (MP-ID: mp-1105567, 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_Nd7Pt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52263000
_cell_length_b   10.19592014
_cell_length_c   10.19592014
_cell_angle_alpha   120.13608969
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd7Pt3
_chemical_formula_sum   'Nd14 Pt6'
_cell_volume   586.42034598
_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  0.45652200  0.33327800  0.66672200  1.0
  Nd  Nd1  1  0.95652200  0.66672200  0.33327800  1.0
  Nd  Nd2  1  0.24786900  0.12703000  0.87297000  1.0
  Nd  Nd3  1  0.24838800  0.74566600  0.87277300  1.0
  Nd  Nd4  1  0.24838800  0.12722700  0.25433400  1.0
  Nd  Nd5  1  0.74786900  0.87297000  0.12703000  1.0
  Nd  Nd6  1  0.74838800  0.25433400  0.12722700  1.0
  Nd  Nd7  1  0.74838800  0.87277300  0.74566600  1.0
  Nd  Nd8  1  0.44178600  0.53773600  0.46226400  1.0
  Nd  Nd9  1  0.44207600  0.92486100  0.46229700  1.0
  Nd  Nd10  1  0.44207600  0.53770300  0.07513900  1.0
  Nd  Nd11  1  0.94178600  0.46226400  0.53773600  1.0
  Nd  Nd12  1  0.94207600  0.07513900  0.53770300  1.0
  Nd  Nd13  1  0.94207600  0.46229700  0.92486100  1.0
  Pt  Pt14  1  0.18847000  0.81095300  0.18904700  1.0
  Pt  Pt15  1  0.18871200  0.37807200  0.18884700  1.0
  Pt  Pt16  1  0.18871200  0.81115300  0.62192800  1.0
  Pt  Pt17  1  0.68847000  0.18904700  0.81095300  1.0
  Pt  Pt18  1  0.68871200  0.62192800  0.81115300  1.0
  Pt  Pt19  1  0.68871200  0.18884700  0.37807200  1.0

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