Ga2Ir

传统材料 TRA

MP-ID: mp-31253 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Ga2Ir

MP-ID

mp-31253

Elements

Sites

Density

11.9724

g/cm³

Volume

276.01

Å³

Cell a

3.8901

Cell b

6.7875

Cell c

10.9127

α Angle

90.00

β Angle

90.00

γ Angle

106.68

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
13.62	6.5017	25.3	(0,1,0)
15.87	5.5855	8.0	(0,1,1)
16.24	5.4564	25.0	(0,0,2)
23.87	3.7275	7.8	(1,-1,0)
23.88	3.7263	7.7	(1,0,0)
25.25	3.5274	53.4	(1,-1,1)
25.26	3.5264	53.1	(1,0,1)
27.44	3.2509	62.8	(0,2,0)
28.11	3.1745	51.5	(0,1,3)
29.01	3.0778	18.6	(1,-1,2)
29.02	3.0772	18.8	(1,0,2)
31.97	2.7990	7.2	(1,-2,1)
31.99	2.7976	7.3	(1,1,1)
34.45	2.6034	9.2	(1,-1,3)
34.46	2.6030	9.4	(1,0,3)
35.69	2.5157	10.9	(0,1,4)
37.09	2.4239	35.6	(0,2,3)
39.79	2.2656	1.5	(1,-2,3)
39.80	2.2648	1.5	(1,1,3)
41.00	2.2015	92.6	(1,-1,4)
41.00	2.2013	93.0	(1,0,4)
41.67	2.1672	14.3	(0,3,0)
41.77	2.1626	13.0	(1,-3,0)
41.79	2.1615	12.8	(1,2,0)

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Energy Properties

Formation Energy/atom

-0.51729

eV/atom

Energy/atom

-25.59892

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.5989

eV/atom

Volume/atom

15.33

Å³

c/a Ratio

2.8053

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.703

Family

Binary Alloy

Matrix Element

Ga · 0.667

Related Tasks

Related computation task IDs (5)

aaadmddf aaadrknf aaaelccj aaaeskot aaafygxb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31253

Reference Citation

The crystal structure and related material properties of Ga2Ir were obtained from the Materials Project database (MP-ID: mp-31253, 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_Ga2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89007832
_cell_length_b   6.78746011
_cell_length_c   10.91271210
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   106.68471883
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2Ir
_chemical_formula_sum   'Ga12 Ir6'
_cell_volume   276.00573039
_cell_formula_units_Z   6
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
  Ga  Ga0  1  0.44190882  0.88308483  0.60500070  1.0
  Ga  Ga1  1  0.55807997  0.11692845  0.39494387  1.0
  Ga  Ga2  1  0.55807997  0.11692845  0.10505713  1.0
  Ga  Ga3  1  0.44190882  0.88308483  0.89499930  1.0
  Ga  Ga4  1  0.82122682  0.64245191  0.51807849  1.0
  Ga  Ga5  1  0.17880439  0.35754648  0.48191404  1.0
  Ga  Ga6  1  0.23239655  0.46441541  0.75000000  1.0
  Ga  Ga7  1  0.76758201  0.53557006  0.25000000  1.0
  Ga  Ga8  1  0.03981188  0.07954498  0.75000000  1.0
  Ga  Ga9  1  0.96017024  0.92043836  0.25000000  1.0
  Ga  Ga10  1  0.82122682  0.64245191  0.98192151  1.0
  Ga  Ga11  1  0.17880439  0.35754648  0.01808596  1.0
  Ir  Ir12  1  0.63991043  0.27991332  0.62204411  1.0
  Ir  Ir13  1  0.36011191  0.72011205  0.37794511  1.0
  Ir  Ir14  1  0.36011191  0.72011205  0.12205489  1.0
  Ir  Ir15  1  0.63991043  0.27991332  0.87795589  1.0
  Ir  Ir16  1  0.14881783  0.29873758  0.25000000  1.0
  Ir  Ir17  1  0.85113479  0.70121853  0.75000000  1.0

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