Ac3Y

Traditional Materials TRA

MP-ID: mp-1183102 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ac3Y

MP-ID

mp-1183102

Elements

Sites

Density

7.4701

g/cm³

Volume

342.29

Å³

Cell a

7.9222

Cell b

7.9222

Cell c

6.2975

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

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
12.90	6.8608	2.0	(1,0,-1,0)
19.13	4.6394	3.1	(0,1,-1,1)
19.13	4.6394	6.2	(1,0,-1,1)
22.45	3.9611	2.5	(1,1,-2,0)
22.45	3.9611	1.2	(2,-1,-1,0)
25.97	3.4304	7.7	(0,2,-2,0)
25.97	3.4304	15.5	(2,0,-2,0)
28.34	3.1488	25.0	(0,0,0,2)
29.66	3.0125	100.0	(2,0,-2,1)
36.45	2.4649	2.3	(2,-1,-1,2)
37.51	2.3978	1.6	(2,1,-3,1)
38.82	2.3197	5.5	(0,2,-2,2)
38.82	2.3197	10.9	(2,0,-2,2)
45.17	2.0073	1.1	(1,0,-1,3)
45.30	2.0017	1.3	(3,-1,-2,2)
45.82	1.9806	13.7	(2,2,-4,0)
45.82	1.9806	6.9	(4,-2,-2,0)
51.01	1.7905	22.7	(2,0,-2,3)
53.42	1.7152	1.1	(0,4,-4,0)
53.42	1.7152	2.2	(4,0,-4,0)
54.75	1.6765	16.3	(2,2,-4,2)
54.75	1.6765	8.2	(4,-2,-2,2)
55.53	1.6549	5.9	(0,4,-4,1)
55.53	1.6549	11.7	(4,0,-4,1)

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Energy Properties

Formation Energy/atom

0.04749

eV/atom

Energy/atom

-56.50902

eV/atom

Energy above Hull

0.0475

eV/atom

Uncorrected Energy

-56.5090

eV/atom

Volume/atom

42.79

Å³

c/a Ratio

0.7949

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0023

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ac · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.690

Family

Binary Alloy

Matrix Element

Ac · 0.750

Related Tasks

Related computation task IDs (2)

aaadvfmh aaaelkyb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183102

Reference Citation

The crystal structure and related material properties of Ac3Y were obtained from the Materials Project database (MP-ID: mp-1183102, 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_Ac3Y
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.92218327
_cell_length_b   7.92218531
_cell_length_c   6.29752667
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999081
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac3Y
_chemical_formula_sum   'Ac6 Y2'
_cell_volume   342.28712938
_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  0.16942791  0.33885681  0.25000000  1.0
  Ac  Ac1  1  0.66114319  0.83057109  0.25000000  1.0
  Ac  Ac2  1  0.16942791  0.83057109  0.25000000  1.0
  Ac  Ac3  1  0.83057209  0.66114419  0.75000000  1.0
  Ac  Ac4  1  0.33885581  0.16942791  0.75000000  1.0
  Ac  Ac5  1  0.83057209  0.16942891  0.75000000  1.0
  Y  Y6  1  0.33333300  0.66666700  0.75000000  1.0
  Y  Y7  1  0.66666700  0.33333300  0.25000000  1.0

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