NpPt3

传统材料 TRA

MP-ID: mp-1105856 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NpPt3

MP-ID

mp-1105856

Elements

Sites

Density

19.1402

g/cm³

Volume

285.34

Å³

Cell a

5.8511

Cell b

5.8514

Cell c

9.6308

α Angle

89.96

β Angle

89.94

γ Angle

120.07

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
35.42	2.5346	7.3	(2,-2,0,0)
35.45	2.5319	7.2	(0,2,-2,0)
35.46	2.5317	7.2	(2,0,-2,0)
36.66	2.4512	19.6	(2,-2,0,1)
36.66	2.4510	19.6	(2,-2,0,-1)
36.69	2.4495	19.5	(0,2,-2,1)
36.69	2.4495	19.5	(2,0,-2,1)
36.71	2.4478	19.4	(0,2,-2,-1)
36.72	2.4476	19.4	(2,0,-2,-1)
37.35	2.4077	100.0	(0,0,0,4)
40.20	2.2430	45.8	(2,-2,0,2)
40.21	2.2427	45.8	(2,-2,0,-2)
40.22	2.2423	45.9	(2,0,-2,2)
40.22	2.2423	45.9	(0,2,-2,2)
40.27	2.2397	45.8	(0,2,-2,-2)
40.27	2.2395	45.8	(2,0,-2,-2)
45.60	1.9895	10.7	(2,-2,0,3)
45.60	1.9894	10.7	(2,0,-2,3)
45.60	1.9893	10.7	(0,2,-2,3)
45.61	1.9892	10.7	(2,-2,0,-3)
45.67	1.9867	10.6	(0,2,-2,-3)
45.67	1.9864	10.6	(2,0,-2,-3)
52.40	1.7460	2.4	(2,0,-2,4)
52.41	1.7459	2.4	(0,2,-2,4)

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Energy Properties

Formation Energy/atom

-0.94248

eV/atom

Energy/atom

-60.31432

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-60.3143

eV/atom

Volume/atom

17.83

Å³

c/a Ratio

1.6460

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.6442

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.044310

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.641

Family

Binary Alloy

Matrix Element

Pt · 0.750

Related Tasks

Related computation task IDs (5)

aaadnhao aaadrfws aaaeikcg aaaeugay aaafipcj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1105856

Reference Citation

The crystal structure and related material properties of NpPt3 were obtained from the Materials Project database (MP-ID: mp-1105856, 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_NpPt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85107072
_cell_length_b   5.85139770
_cell_length_c   9.63082649
_cell_angle_alpha   89.95994257
_cell_angle_beta   89.94405651
_cell_angle_gamma   120.07316054
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NpPt3
_chemical_formula_sum   'Np4 Pt12'
_cell_volume   285.34344334
_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
  Np  Np0  1  -0.00000000  -0.00000000  0.50000000  1.0
  Np  Np1  1  -0.00000000  -0.00000000  0.00000000  1.0
  Np  Np2  1  0.33330892  0.66669350  0.25003866  1.0
  Np  Np3  1  0.66669108  0.33330650  0.74996134  1.0
  Pt  Pt4  1  0.50000000  0.50000000  0.50000000  1.0
  Pt  Pt5  1  0.50000000  -0.00000000  0.50000000  1.0
  Pt  Pt6  1  -0.00000000  0.50000000  0.50000000  1.0
  Pt  Pt7  1  0.50000000  0.50000000  0.00000000  1.0
  Pt  Pt8  1  0.50000000  -0.00000000  0.00000000  1.0
  Pt  Pt9  1  -0.00000000  0.50000000  0.00000000  1.0
  Pt  Pt10  1  0.82727080  0.65458291  0.25004772  1.0
  Pt  Pt11  1  0.34536985  0.17274031  0.24997863  1.0
  Pt  Pt12  1  0.82695471  0.17302167  0.24999843  1.0
  Pt  Pt13  1  0.17272920  0.34541709  0.74995228  1.0
  Pt  Pt14  1  0.65463015  0.82725969  0.75002137  1.0
  Pt  Pt15  1  0.17304529  0.82697833  0.75000157  1.0

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