Np(SiRu)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3106 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Np(SiRu)2

MP-ID

mp-3106

Elements

Sites

Density

9.8263

g/cm³

Volume

83.70

Å³

Cell a

4.1776

Cell b

4.1776

Cell c

5.6329

α Angle

111.77

β Angle

111.77

γ Angle

90.00

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
23.22	3.8301	56.5	(1,0,0)
30.26	2.9540	2.7	(1,-1,0)
35.35	2.5391	20.9	(1,0,1)
35.35	2.5391	20.9	(1,0,-2)
35.70	2.5152	100.0	(1,-1,1)
37.50	2.3981	17.0	(0,0,2)
43.32	2.0888	38.0	(2,0,-1)
49.72	1.8338	2.0	(1,-2,0)
49.72	1.8338	14.1	(2,1,-1)
52.49	1.7434	12.4	(1,0,2)
57.10	1.6131	16.1	(2,-1,1)
57.10	1.6131	5.4	(2,1,-3)
58.61	1.5751	14.1	(2,0,1)
58.61	1.5751	4.7	(2,0,-3)
62.93	1.4770	6.3	(2,-2,0)
62.93	1.4770	6.3	(2,2,-2)
66.50	1.4060	13.4	(1,1,2)
66.50	1.4060	4.5	(1,1,-4)
68.03	1.3781	2.4	(3,0,-1)
70.34	1.3385	5.3	(2,1,1)
70.34	1.3385	2.6	(2,-1,-3)
70.34	1.3385	2.6	(2,1,-4)
72.61	1.3021	2.4	(1,0,3)
74.29	1.2767	1.3	(0,3,0)

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Energy Properties

Formation Energy/atom

-0.85263

eV/atom

Energy/atom

-31.13679

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.1368

eV/atom

Volume/atom

16.74

Å³

c/a Ratio

1.3484

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.7394

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.044670

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.400

Element Family

N/A

Solute Fraction

0.600

Interstitial Fraction

0.400

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

Si-rich Multi-Component

Matrix Element

Si · 0.400

Related Tasks

Related computation task IDs (5)

aaadmlyk aaadsqvo aaaegqwk aaaeqyao aaafyipt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3106

Reference Citation

The crystal structure and related material properties of Np(SiRu)2 were obtained from the Materials Project database (MP-ID: mp-3106, 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_Np(SiRu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17755976
_cell_length_b   4.17755997
_cell_length_c   5.63286146
_cell_angle_alpha   111.76621315
_cell_angle_beta   111.76621224
_cell_angle_gamma   90.00000723
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Np(SiRu)2
_chemical_formula_sum   'Np1 Si2 Ru2'
_cell_volume   83.70257970
_cell_formula_units_Z   1
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  -0.00000000  1.0
  Si  Si1  1  0.63177987  0.63177987  0.26355874  1.0
  Si  Si2  1  0.36822013  0.36822013  0.73644126  1.0
  Ru  Ru3  1  0.75000000  0.25000000  0.50000000  1.0
  Ru  Ru4  1  0.25000000  0.75000000  0.50000000  1.0

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