Ac3In

传统材料 TRA

MP-ID: mp-985305 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ac3In

MP-ID

mp-985305

Elements

Sites

Density

8.5471

g/cm³

Volume

309.23

Å³

Cell a

7.7268

Cell b

7.7268

Cell c

5.9807

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

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
19.91	4.4592	13.3	(1,-1,0,1)
19.91	4.4592	4.4	(1,-1,0,-1)
19.91	4.4592	8.9	(1,0,-1,1)
23.02	3.8634	2.0	(1,-2,1,0)
23.02	3.8634	2.0	(1,1,-2,0)
23.02	3.8634	2.0	(2,-1,-1,0)
26.64	3.3458	23.7	(0,2,-2,0)
26.64	3.3458	23.7	(2,-2,0,0)
26.64	3.3458	23.7	(2,0,-2,0)
29.88	2.9903	73.2	(0,0,0,2)
30.62	2.9199	100.0	(0,2,-2,1)
30.62	2.9199	100.0	(2,-2,0,1)
30.62	2.9199	100.0	(2,0,-2,1)
35.49	2.5292	1.7	(1,-3,2,0)
35.49	2.5292	1.7	(2,-3,1,0)
35.49	2.5292	1.7	(1,2,-3,0)
35.49	2.5292	1.7	(3,-2,-1,0)
35.49	2.5292	1.7	(2,1,-3,0)
35.49	2.5292	1.7	(3,-1,-2,0)
38.05	2.3647	1.7	(2,-1,-1,2)
40.46	2.2296	8.0	(0,2,-2,-2)
40.46	2.2296	15.9	(2,-2,0,2)
40.46	2.2296	8.0	(2,-2,0,-2)
40.46	2.2296	15.9	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-0.25022

eV/atom

Energy/atom

-57.37298

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-57.3730

eV/atom

Volume/atom

38.65

Å³

c/a Ratio

0.7740

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.6420

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.005310

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ac · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.721

Family

Binary Alloy

Matrix Element

Ac · 0.750

Related Tasks

Related computation task IDs (2)

aaadveth aaaeijfn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-985305

Reference Citation

The crystal structure and related material properties of Ac3In were obtained from the Materials Project database (MP-ID: mp-985305, 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_Ac3In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.72676594
_cell_length_b   7.72679779
_cell_length_c   5.98065850
_cell_angle_alpha   90.00001674
_cell_angle_beta   89.99999210
_cell_angle_gamma   120.00010799
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac3In
_chemical_formula_sum   'Ac6 In2'
_cell_volume   309.22633068
_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
  Ac  Ac0  1  0.17718954  0.35437908  0.24999900  1.0
  Ac  Ac1  1  0.64562292  0.82281246  0.24999900  1.0
  Ac  Ac2  1  0.17718954  0.82281246  0.24999900  1.0
  Ac  Ac3  1  0.82281046  0.64562092  0.75000000  1.0
  Ac  Ac4  1  0.35437708  0.17718654  0.75000000  1.0
  Ac  Ac5  1  0.82281146  0.17718654  0.75000000  1.0
  In  In6  1  0.33333300  0.66666700  0.75000000  1.0
  In  In7  1  0.66666700  0.33333300  0.24999900  1.0

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