Ac3Sm

传统材料 TRA

MP-ID: mp-985547 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ac3Sm

MP-ID

mp-985547

Elements

Sites

Density

8.0114

g/cm³

Volume

344.64

Å³

Cell a

7.9633

Cell b

7.9633

Cell c

6.2755

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
19.12	4.6415	4.0	(1,0,-1,1)
22.33	3.9816	1.4	(2,-1,-1,0)
25.84	3.4482	35.0	(2,0,-2,0)
28.45	3.1377	36.8	(0,0,0,2)
29.56	3.0220	50.0	(0,2,-2,1)
29.56	3.0220	100.0	(2,0,-2,1)
38.80	2.3207	24.4	(2,0,-2,2)
45.57	1.9908	20.8	(2,2,-4,0)
45.57	1.9908	10.4	(4,-2,-2,0)
51.07	1.7885	33.8	(2,0,-2,3)
53.12	1.7241	5.0	(4,0,-4,0)
54.59	1.6810	24.6	(2,2,-4,2)
54.59	1.6810	12.3	(4,-2,-2,2)
55.25	1.6625	8.9	(0,4,-4,1)
55.25	1.6625	17.8	(4,0,-4,1)
58.86	1.5689	5.0	(0,0,0,4)
61.35	1.5110	2.2	(0,4,-4,2)
61.35	1.5110	4.3	(4,0,-4,2)
65.35	1.4280	5.4	(2,0,-2,4)
70.82	1.3304	12.9	(4,0,-4,3)
72.53	1.3033	2.7	(4,2,-6,0)
72.53	1.3033	1.3	(6,-2,-4,0)
74.33	1.2761	14.9	(4,2,-6,1)
74.33	1.2761	7.4	(6,-2,-4,1)

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Energy Properties

Formation Energy/atom

0.03917

eV/atom

Energy/atom

-58.87217

eV/atom

Energy above Hull

0.0392

eV/atom

Uncorrected Energy

-58.8722

eV/atom

Volume/atom

43.08

Å³

c/a Ratio

0.7881

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0002

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

Ac · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.615

Family

Binary Alloy

Matrix Element

Ac · 0.750

Related Tasks

Related computation task IDs (2)

aaadvgpu aaaemtxo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-985547

Reference Citation

The crystal structure and related material properties of Ac3Sm were obtained from the Materials Project database (MP-ID: mp-985547, 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_Ac3Sm
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.96327208
_cell_length_b   7.96327342
_cell_length_c   6.27547978
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999442
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac3Sm
_chemical_formula_sum   'Ac6 Sm2'
_cell_volume   344.63610465
_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  0.16975300  0.33950499  0.24999900  1.0
  Ac  Ac1  1  0.66049501  0.83024700  0.24999900  1.0
  Ac  Ac2  1  0.16975300  0.83024700  0.24999900  1.0
  Ac  Ac3  1  0.83024800  0.66049701  0.75000000  1.0
  Ac  Ac4  1  0.33950299  0.16975200  0.75000000  1.0
  Ac  Ac5  1  0.83024600  0.16975200  0.75000000  1.0
  Sm  Sm6  1  0.33333300  0.66666700  0.75000000  1.0
  Sm  Sm7  1  0.66666600  0.33333300  0.24999900  1.0

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