CeIr3

传统材料 TRA

MP-ID: mp-31100 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

CeIr3

MP-ID

mp-31100

Elements

Sites

Density

16.6629

g/cm³

Volume

214.29

Å³

Cell a

9.3319

Cell b

9.3319

Cell c

9.3319

α Angle

32.98

β Angle

32.98

γ Angle

32.98

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

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
10.03	8.8165	5.0	(1,1,1)
19.64	4.5204	43.3	(1,0,0)
20.14	4.4082	7.8	(2,2,2)
20.49	4.3345	1.9	(1,0,1)
30.42	2.9388	2.5	(3,3,3)
30.65	2.9167	4.6	(3,2,2)
30.65	2.9167	9.2	(2,3,2)
33.41	2.6823	25.6	(3,3,2)
33.84	2.6488	9.6	(1,-1,0)
33.84	2.6488	19.1	(1,0,-1)
39.32	2.2914	2.0	(4,3,3)
39.43	2.2854	29.4	(1,-1,1)
39.43	2.2854	14.7	(1,1,-1)
39.70	2.2705	100.0	(3,2,1)
39.70	2.2705	50.0	(2,3,1)
39.89	2.2602	7.5	(2,0,0)
39.89	2.2602	15.0	(0,2,0)
40.95	2.2041	44.1	(4,4,4)
41.67	2.1673	13.0	(2,0,2)
41.67	2.1673	6.5	(2,2,0)
42.44	2.1297	28.7	(4,4,3)
42.98	2.1046	22.9	(3,1,1)
42.98	2.1046	45.8	(1,3,1)
46.13	1.9676	2.8	(4,3,2)

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Energy Properties

Formation Energy/atom

-0.62921

eV/atom

Energy/atom

-8.74228

eV/atom

Energy above Hull

0.0041

eV/atom

Uncorrected Energy

-47.6586

eV/atom

Volume/atom

17.86

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2583

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.001210

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.719

Family

Binary Alloy

Matrix Element

Ir · 0.750

Related Tasks

Related computation task IDs (5)

aaadmyem aaadrjpy aaaekxud aaaetowb aaafsdpa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31100

Reference Citation

The crystal structure and related material properties of CeIr3 were obtained from the Materials Project database (MP-ID: mp-31100, 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_CeIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.33193492
_cell_length_b   9.33193395
_cell_length_c   9.33193418
_cell_angle_alpha   32.97988664
_cell_angle_beta   32.97988583
_cell_angle_gamma   32.97988939
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeIr3
_chemical_formula_sum   'Ce3 Ir9'
_cell_volume   214.28740855
_cell_formula_units_Z   3
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  0.00000000  0.00000000  0.00000000  1.0
  Ce  Ce1  1  0.13844160  0.13844160  0.13844160  1.0
  Ce  Ce2  1  0.86155840  0.86155840  0.86155840  1.0
  Ir  Ir3  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir4  1  0.33326127  0.33326127  0.33326127  1.0
  Ir  Ir5  1  0.66673873  0.66673873  0.66673873  1.0
  Ir  Ir6  1  0.08145977  0.58277880  0.58277880  1.0
  Ir  Ir7  1  0.58277880  0.58277880  0.08145977  1.0
  Ir  Ir8  1  0.58277880  0.08145977  0.58277880  1.0
  Ir  Ir9  1  0.41722120  0.91854023  0.41722120  1.0
  Ir  Ir10  1  0.91854023  0.41722120  0.41722120  1.0
  Ir  Ir11  1  0.41722120  0.41722120  0.91854023  1.0

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