Lu5Ir3

传统材料 TRA

MP-ID: mp-1105600 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Lu5Ir3

MP-ID

mp-1105600

Elements

Sites

Density

13.7257

g/cm³

Volume

351.20

Å³

Cell a

6.0826

Cell b

8.1642

Cell c

8.1658

α Angle

119.99

β Angle

90.00

γ Angle

90.00

Space Group

P6_3/mcm

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
12.52	7.0723	7.8	(0,0,0,1)
12.52	7.0709	15.5	(0,1,-1,0)
21.77	4.0829	2.9	(0,1,-1,1)
21.77	4.0821	1.5	(0,2,-2,-1)
25.19	3.5354	1.4	(0,2,-2,0)
26.29	3.3900	1.4	(1,1,-2,1)
29.37	3.0413	39.7	(2,0,-2,0)
32.03	2.7939	5.9	(2,0,-2,1)
32.04	2.7938	11.7	(2,1,-3,0)
33.53	2.6730	12.5	(0,1,-1,2)
33.53	2.6728	12.5	(0,2,-2,1)
33.53	2.6724	12.4	(0,3,-3,-1)
36.73	2.4471	50.3	(1,1,-2,2)
36.73	2.4470	25.1	(1,2,-3,1)
36.73	2.4470	25.1	(1,-2,1,3)
36.73	2.4467	50.3	(1,3,-4,-1)
36.85	2.4390	100.0	(2,1,-3,1)
36.85	2.4388	50.1	(2,2,-4,-1)
38.18	2.3574	32.0	(0,0,0,3)
38.18	2.3570	31.9	(0,3,-3,0)
38.18	2.3570	31.9	(0,3,-3,-3)
39.07	2.3058	4.8	(2,0,-2,2)
39.07	2.3056	4.8	(2,2,-4,0)
39.07	2.3056	4.8	(2,2,-4,-2)

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Energy Properties

Formation Energy/atom

-0.88448

eV/atom

Energy/atom

-7.02495

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.0249

eV/atom

Volume/atom

21.95

Å³

c/a Ratio

1.3425

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0043

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

Lu · 0.625

Element Family

N/A

Solute Fraction

0.375

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.679

Family

Binary Alloy

Matrix Element

Lu · 0.625

Related Tasks

Related computation task IDs (1)

aaaeaner

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1105600

Reference Citation

The crystal structure and related material properties of Lu5Ir3 were obtained from the Materials Project database (MP-ID: mp-1105600, 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_Lu5Ir3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08254800
_cell_length_b   8.16416363
_cell_length_c   8.16580805
_cell_angle_alpha   119.99333052
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu5Ir3
_chemical_formula_sum   'Lu10 Ir6'
_cell_volume   351.20139084
_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
  Lu  Lu0  1  0.50000000  0.33332800  0.66668500  1.0
  Lu  Lu1  1  0.50000000  0.66664300  0.33331500  1.0
  Lu  Lu2  1  0.00000000  0.66667200  0.33331500  1.0
  Lu  Lu3  1  0.00000000  0.33335700  0.66668500  1.0
  Lu  Lu4  1  0.75001400  0.25825800  0.00000000  1.0
  Lu  Lu5  1  0.74999800  0.74168800  0.74167300  1.0
  Lu  Lu6  1  0.74999800  0.00001400  0.25832700  1.0
  Lu  Lu7  1  0.25001400  0.74174200  0.00000000  1.0
  Lu  Lu8  1  0.24999800  0.25831200  0.25832700  1.0
  Lu  Lu9  1  0.24999800  0.99998600  0.74167300  1.0
  Ir  Ir10  1  0.75000500  0.60916500  0.00000000  1.0
  Ir  Ir11  1  0.74999200  0.39096600  0.39088700  1.0
  Ir  Ir12  1  0.74999200  0.00007900  0.60911300  1.0
  Ir  Ir13  1  0.25000500  0.39083500  0.00000000  1.0
  Ir  Ir14  1  0.24999300  0.60903400  0.60911300  1.0
  Ir  Ir15  1  0.24999300  0.99992100  0.39088700  1.0

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