Ce7Ir3

传统材料 TRA

MP-ID: mp-1106112 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Ce7Ir3

MP-ID

mp-1106112

Elements

Sites

Density

9.9685

g/cm³

Volume

518.88

Å³

Cell a

6.1373

Cell b

9.8807

Cell c

9.8807

α Angle

120.00

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
17.78	4.9872	14.5	(1,1,-2,-1)
17.79	4.9871	29.2	(1,1,-2,0)
17.95	4.9404	16.9	(0,2,-2,-1)
17.96	4.9400	8.5	(0,1,-1,1)
20.76	4.2786	5.5	(0,2,-2,-2)
20.76	4.2783	11.0	(0,2,-2,0)
25.38	3.5099	8.6	(1,2,-3,-2)
25.38	3.5097	17.1	(1,2,-3,0)
29.10	3.0686	15.7	(2,0,-2,0)
30.96	2.8885	27.0	(2,1,-3,-1)
30.96	2.8885	53.9	(2,1,-3,0)
31.26	2.8613	53.5	(1,3,-4,-2)
31.26	2.8612	53.5	(1,3,-4,-1)
31.26	2.8611	53.5	(1,2,-3,1)
31.36	2.8524	16.8	(0,3,-3,-3)
31.36	2.8522	33.5	(0,3,-3,0)
34.40	2.6067	21.1	(2,2,-4,-1)
34.40	2.6067	10.6	(2,1,-3,1)
34.68	2.5867	49.1	(1,3,-4,-3)
34.68	2.5865	98.4	(1,3,-4,0)
36.02	2.4936	48.4	(2,2,-4,-2)
36.02	2.4936	97.1	(2,2,-4,0)
36.37	2.4702	100.0	(0,4,-4,-2)
36.37	2.4700	50.0	(0,2,-2,2)

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Energy Properties

Formation Energy/atom

-0.52702

eV/atom

Energy/atom

-7.33442

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.3344

eV/atom

Volume/atom

25.94

Å³

c/a Ratio

1.6100

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.5691

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016510

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 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

Ce · 0.700

Related Tasks

Related computation task IDs (1)

aaaebwvu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1106112

Reference Citation

The crystal structure and related material properties of Ce7Ir3 were obtained from the Materials Project database (MP-ID: mp-1106112, 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_Ce7Ir3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13728700
_cell_length_b   9.88074018
_cell_length_c   9.88074018
_cell_angle_alpha   120.00440702
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce7Ir3
_chemical_formula_sum   'Ce14 Ir6'
_cell_volume   518.87976636
_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
  Ce  Ce0  1  0.45342300  0.33340800  0.66659200  1.0
  Ce  Ce1  1  0.95342300  0.66659200  0.33340800  1.0
  Ce  Ce2  1  0.24751600  0.12844800  0.87155200  1.0
  Ce  Ce3  1  0.24747100  0.74292300  0.87145500  1.0
  Ce  Ce4  1  0.24747100  0.12854500  0.25707700  1.0
  Ce  Ce5  1  0.74751600  0.87155200  0.12844800  1.0
  Ce  Ce6  1  0.74747100  0.25707700  0.12854500  1.0
  Ce  Ce7  1  0.74747100  0.87145500  0.74292300  1.0
  Ce  Ce8  1  0.45602600  0.53757300  0.46242700  1.0
  Ce  Ce9  1  0.45591900  0.92476900  0.46244400  1.0
  Ce  Ce10  1  0.45591900  0.53755600  0.07523100  1.0
  Ce  Ce11  1  0.95602600  0.46242700  0.53757300  1.0
  Ce  Ce12  1  0.95591900  0.07523100  0.53755600  1.0
  Ce  Ce13  1  0.95591900  0.46244400  0.92476900  1.0
  Ir  Ir14  1  0.19834500  0.81321700  0.18678300  1.0
  Ir  Ir15  1  0.19845400  0.37359000  0.18691000  1.0
  Ir  Ir16  1  0.19845400  0.81309000  0.62641000  1.0
  Ir  Ir17  1  0.69834500  0.18678300  0.81321700  1.0
  Ir  Ir18  1  0.69845400  0.62641000  0.81309000  1.0
  Ir  Ir19  1  0.69845400  0.18691000  0.37359000  1.0

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