La7Ir3

传统材料 TRA

MP-ID: mp-1105837 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

La7Ir3

MP-ID

mp-1105837

Elements

Sites

Density

8.6660

g/cm³

Volume

593.62

Å³

Cell a

6.4799

Cell b

10.2837

Cell c

10.2837

α Angle

119.97

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
16.92	5.2402	43.9	(1,1,-2,0)
16.92	5.2395	21.9	(1,1,-2,-1)
17.24	5.1439	6.0	(0,1,-1,1)
17.25	5.1418	12.0	(0,2,-2,-1)
19.93	4.4541	11.0	(0,2,-2,0)
19.94	4.4524	5.5	(0,2,-2,-2)
24.25	3.6706	16.4	(1,2,-3,0)
24.25	3.6696	8.2	(1,2,-3,-2)
27.53	3.2399	15.6	(2,0,-2,0)
29.33	3.0448	51.8	(2,1,-3,0)
29.33	3.0447	25.9	(2,1,-3,-1)
29.90	2.9880	56.6	(1,2,-3,1)
29.91	2.9874	56.6	(1,3,-4,-1)
29.91	2.9870	56.5	(1,3,-4,-2)
30.09	2.9694	34.9	(0,3,-3,0)
30.11	2.9683	17.4	(0,3,-3,-3)
32.66	2.7415	10.0	(2,1,-3,1)
32.67	2.7411	20.1	(2,2,-4,-1)
33.19	2.6995	100.0	(1,3,-4,0)
33.20	2.6986	49.9	(1,3,-4,-3)
34.22	2.6201	87.6	(2,2,-4,0)
34.23	2.6197	43.8	(2,2,-4,-2)
34.88	2.5719	41.7	(0,2,-2,2)
34.90	2.5709	83.1	(0,4,-4,-2)

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Energy Properties

Formation Energy/atom

-0.58584

eV/atom

Energy/atom

-6.69258

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.6926

eV/atom

Volume/atom

29.68

Å³

c/a Ratio

1.5870

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.2826

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 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

La · 0.700

Related Tasks

Related computation task IDs (1)

aaaegfck

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1105837

Reference Citation

The crystal structure and related material properties of La7Ir3 were obtained from the Materials Project database (MP-ID: mp-1105837, 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_La7Ir3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47986600
_cell_length_b   10.28367948
_cell_length_c   10.28367948
_cell_angle_alpha   119.97375936
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La7Ir3
_chemical_formula_sum   'La14 Ir6'
_cell_volume   593.61996084
_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
  La  La0  1  0.46736000  0.33329900  0.66670100  1.0
  La  La1  1  0.96736000  0.66670100  0.33329900  1.0
  La  La2  1  0.24995700  0.12551900  0.87448100  1.0
  La  La3  1  0.24996500  0.74887800  0.87446500  1.0
  La  La4  1  0.24996500  0.12553500  0.25112200  1.0
  La  La5  1  0.74995700  0.87448100  0.12551900  1.0
  La  La6  1  0.74996500  0.25112200  0.12553500  1.0
  La  La7  1  0.74996500  0.87446500  0.74887800  1.0
  La  La8  1  0.44004000  0.54014800  0.45985200  1.0
  La  La9  1  0.43989500  0.91974500  0.45993300  1.0
  La  La10  1  0.43989500  0.54006700  0.08025500  1.0
  La  La11  1  0.94004000  0.45985200  0.54014800  1.0
  La  La12  1  0.93989500  0.08025500  0.54006700  1.0
  La  La13  1  0.93989500  0.45993300  0.91974500  1.0
  Ir  Ir14  1  0.18796800  0.81114700  0.18885300  1.0
  Ir  Ir15  1  0.18797700  0.37769100  0.18885900  1.0
  Ir  Ir16  1  0.18797700  0.81114100  0.62230900  1.0
  Ir  Ir17  1  0.68796800  0.18885300  0.81114700  1.0
  Ir  Ir18  1  0.68797700  0.62230900  0.81114100  1.0
  Ir  Ir19  1  0.68797700  0.18885900  0.37769100  1.0

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