InRu3

传统材料 TRA

MP-ID: mp-1095082 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

InRu3

MP-ID

mp-1095082

Elements

Sites

Density

11.1642

g/cm³

Volume

124.35

Å³

Cell a

4.5330

Cell b

5.6282

Cell c

5.6282

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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 12)

2θ	d (Å)	I	hkl
36.88	2.4371	16.2	(0,0,0,2)
36.88	2.4371	8.1	(0,2,-2,-2)
39.77	2.2665	26.2	(2,0,-2,0)
42.10	2.1465	100.0	(1,2,-3,0)
55.36	1.6597	14.6	(2,2,-4,0)
66.45	1.4071	16.6	(0,2,-2,2)
73.78	1.2842	18.2	(3,2,-5,0)
78.49	1.2185	2.6	(0,0,0,4)
80.32	1.1954	6.4	(2,2,-4,2)
80.32	1.1954	12.9	(2,4,-6,-2)
81.86	1.1768	13.8	(1,4,-5,0)
85.73	1.1333	2.8	(4,0,-4,0)

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Energy Properties

Formation Energy/atom

0.27781

eV/atom

Energy/atom

-24.43524

eV/atom

Energy above Hull

0.3565

eV/atom

Uncorrected Energy

-7.3342

eV/atom

Volume/atom

15.54

Å³

c/a Ratio

1.2416

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.3968

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019270

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

Binary Alloy

Matrix Element

Ru · 0.750

Related Tasks

Related computation task IDs (5)

aaadmoow aaadsvbb aaaeulpt aaaezqwx aaafxicd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1095082

Reference Citation

The crystal structure and related material properties of InRu3 were obtained from the Materials Project database (MP-ID: mp-1095082, 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_InRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53300200
_cell_length_b   5.62820791
_cell_length_c   5.62820791
_cell_angle_alpha   119.99999892
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InRu3
_chemical_formula_sum   'In2 Ru6'
_cell_volume   124.35315583
_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
  In  In0  1  0.75000000  0.33333300  0.66666700  1.0
  In  In1  1  0.25000000  0.66666700  0.33333300  1.0
  Ru  Ru2  1  0.75000000  0.83475800  0.16524200  1.0
  Ru  Ru3  1  0.75000000  0.33048500  0.16524200  1.0
  Ru  Ru4  1  0.75000000  0.83475800  0.66951500  1.0
  Ru  Ru5  1  0.25000000  0.16524200  0.83475800  1.0
  Ru  Ru6  1  0.25000000  0.66951500  0.83475800  1.0
  Ru  Ru7  1  0.25000000  0.16524200  0.33048500  1.0

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