Sr2Mg17

传统材料 TRA

MP-ID: mp-1116 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Sr2Mg17

MP-ID

mp-1116

Elements

Sites

Density

2.0056

g/cm³

Volume

974.35

Å³

Cell a

10.4661

Cell b

10.4661

Cell c

10.2711

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
13.03	6.7961	8.7	(1,0,-1,1)
16.94	5.2331	11.6	(2,-1,-1,0)
17.27	5.1355	5.2	(0,0,0,2)
19.59	4.5320	1.4	(2,0,-2,0)
19.87	4.4682	5.3	(1,0,-1,2)
21.43	4.1463	9.9	(2,0,-2,1)
24.28	3.6654	49.4	(2,-1,-1,2)
26.01	3.4258	1.1	(3,-1,-2,0)
26.23	3.3980	5.6	(2,0,-2,2)
27.44	3.2498	13.4	(3,-1,-2,1)
27.86	3.2028	8.4	(1,0,-1,3)
29.57	3.0213	44.0	(3,0,-3,0)
31.39	2.8499	5.0	(3,-1,-2,2)
31.39	2.8499	2.5	(2,1,-3,2)
32.78	2.7318	34.9	(2,0,-2,3)
34.27	2.6165	38.7	(4,-2,-2,0)
34.27	2.6165	19.3	(2,2,-4,0)
34.44	2.6041	100.0	(3,0,-3,2)
34.94	2.5678	29.1	(0,0,0,4)
36.37	2.4705	1.8	(1,0,-1,4)
37.13	2.4217	15.9	(3,-1,-2,3)
38.62	2.3314	8.9	(4,-2,-2,2)
39.93	2.2579	1.1	(4,-1,-3,2)
40.37	2.2341	3.8	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

-0.03954

eV/atom

Energy/atom

-5.36425

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-5.3642

eV/atom

Volume/atom

25.64

Å³

c/a Ratio

0.9814

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

Mg · 0.895

Element Family

N/A

Solute Fraction

0.105

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.820

Family

Mg-based Alloy

Matrix Element

Mg · 0.895

Related Tasks

Related computation task IDs (2)

aaacaxbr aaaelune

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1116

Reference Citation

The crystal structure and related material properties of Sr2Mg17 were obtained from the Materials Project database (MP-ID: mp-1116, 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_Sr2Mg17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.46610780
_cell_length_b   10.46610780
_cell_length_c   10.27107336
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000229
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2Mg17
_chemical_formula_sum   'Sr4 Mg34'
_cell_volume   974.35419706
_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
  Sr  Sr0  1  0.66666700  0.33333300  0.25000000  1.0
  Sr  Sr1  1  0.33333300  0.66666700  0.75000000  1.0
  Sr  Sr2  1  0.00000000  0.00000000  0.75000000  1.0
  Sr  Sr3  1  0.00000000  0.00000000  0.25000000  1.0
  Mg  Mg4  1  0.16628802  0.33257705  0.52160480  1.0
  Mg  Mg5  1  0.66742295  0.83371198  0.52160480  1.0
  Mg  Mg6  1  0.16628802  0.83371198  0.52160480  1.0
  Mg  Mg7  1  0.83371198  0.16628802  0.02160480  1.0
  Mg  Mg8  1  0.33333300  0.66666700  0.10268629  1.0
  Mg  Mg9  1  0.66666700  0.33333300  0.60268629  1.0
  Mg  Mg10  1  0.66666700  0.33333300  0.89731371  1.0
  Mg  Mg11  1  0.33333300  0.66666700  0.39731371  1.0
  Mg  Mg12  1  0.50000000  0.00000000  0.00000000  1.0
  Mg  Mg13  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg14  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg15  1  0.00000000  0.50000000  0.00000000  1.0
  Mg  Mg16  1  0.50000000  0.50000000  0.00000000  1.0
  Mg  Mg17  1  0.50000000  0.00000000  0.50000000  1.0
  Mg  Mg18  1  0.32880738  0.96116798  0.25000000  1.0
  Mg  Mg19  1  0.36764040  0.32880738  0.75000000  1.0
  Mg  Mg20  1  0.96116798  0.63235960  0.75000000  1.0
  Mg  Mg21  1  0.03883202  0.36764040  0.25000000  1.0
  Mg  Mg22  1  0.63235960  0.67119262  0.25000000  1.0
  Mg  Mg23  1  0.36764040  0.03883202  0.75000000  1.0
  Mg  Mg24  1  0.67119262  0.63235960  0.75000000  1.0
  Mg  Mg25  1  0.67119262  0.03883202  0.75000000  1.0
  Mg  Mg26  1  0.96116798  0.32880738  0.75000000  1.0
  Mg  Mg27  1  0.03883202  0.67119262  0.25000000  1.0
  Mg  Mg28  1  0.63235960  0.96116798  0.25000000  1.0
  Mg  Mg29  1  0.32880738  0.36764040  0.25000000  1.0
  Mg  Mg30  1  0.16628802  0.83371198  0.97839520  1.0
  Mg  Mg31  1  0.33257705  0.16628802  0.47839520  1.0
  Mg  Mg32  1  0.83371198  0.66742295  0.47839520  1.0
  Mg  Mg33  1  0.16628802  0.33257705  0.97839520  1.0
  Mg  Mg34  1  0.66742295  0.83371198  0.97839520  1.0
  Mg  Mg35  1  0.33257705  0.16628802  0.02160480  1.0
  Mg  Mg36  1  0.83371198  0.66742295  0.02160480  1.0
  Mg  Mg37  1  0.83371198  0.16628802  0.47839520  1.0

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