Er2Zn17

传统材料 TRA

MP-ID: mp-30963 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Er2Zn17

MP-ID

mp-30963

Elements

Sites

Density

8.2545

g/cm³

Volume

290.98

Å³

Cell a

6.6748

Cell b

6.6748

Cell c

6.6748

α Angle

82.86

β Angle

82.86

γ Angle

82.86

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
17.97	4.9353	2.9	(1,1,0)
20.11	4.4166	1.9	(1,0,-1)
20.63	4.3063	1.4	(1,1,1)
24.27	3.6675	5.5	(1,1,-1)
27.09	3.2912	6.0	(2,0,0)
28.96	3.0833	44.3	(2,1,0)
30.03	2.9754	8.6	(2,1,1)
31.71	2.8216	3.1	(2,0,-1)
33.97	2.6390	15.5	(2,1,-1)
35.20	2.5499	60.6	(2,-1,-1)
36.41	2.4677	23.9	(2,2,0)
36.41	2.4677	12.0	(2,0,2)
36.71	2.4479	4.7	(2,2,1)
40.86	2.2083	29.6	(0,2,-2)
40.86	2.2083	59.2	(2,0,-2)
41.14	2.1941	50.0	(0,3,0)
41.14	2.1941	100.0	(3,0,0)
41.94	2.1542	17.3	(3,1,0)
41.94	2.1542	3.5	(3,0,1)
41.96	2.1531	48.0	(2,2,2)
42.21	2.1410	9.6	(1,3,1)
42.21	2.1410	19.1	(3,1,1)
46.20	1.9650	25.6	(1,3,-1)
46.20	1.9650	12.8	(3,1,-1)

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Energy Properties

Formation Energy/atom

-0.25927

eV/atom

Energy/atom

-11.80301

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.8030

eV/atom

Volume/atom

15.31

Å³

c/a Ratio

1.0000

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

Zn · 0.895

Element Family

N/A

Solute Fraction

0.105

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.775

Family

Zn-based Alloy

Matrix Element

Zn · 0.895

Related Tasks

Related computation task IDs (5)

aaadniao aaadregk aaaemrie aaaeudma aaafsqch

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30963

Reference Citation

The crystal structure and related material properties of Er2Zn17 were obtained from the Materials Project database (MP-ID: mp-30963, 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_Er2Zn17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67476952
_cell_length_b   6.67477095
_cell_length_c   6.67477023
_cell_angle_alpha   82.85737253
_cell_angle_beta   82.85737173
_cell_angle_gamma   82.85736571
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2Zn17
_chemical_formula_sum   'Er2 Zn17'
_cell_volume   290.98465344
_cell_formula_units_Z   1
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
  Er  Er0  1  0.66428130  0.66428130  0.66428130  1.0
  Er  Er1  1  0.33571870  0.33571870  0.33571870  1.0
  Zn  Zn2  1  0.35122507  0.35122507  0.83832425  1.0
  Zn  Zn3  1  0.35122507  0.83832425  0.35122507  1.0
  Zn  Zn4  1  0.09992840  0.09992840  0.09992840  1.0
  Zn  Zn5  1  0.90007160  0.90007160  0.90007160  1.0
  Zn  Zn6  1  -0.00000000  -0.00000000  0.50000000  1.0
  Zn  Zn7  1  0.50000000  -0.00000000  -0.00000000  1.0
  Zn  Zn8  1  -0.00000000  0.50000000  -0.00000000  1.0
  Zn  Zn9  1  0.70267974  0.29732026  -0.00000000  1.0
  Zn  Zn10  1  0.00000000  0.70267974  0.29732026  1.0
  Zn  Zn11  1  0.29732026  0.00000000  0.70267974  1.0
  Zn  Zn12  1  0.29732026  0.70267974  0.00000000  1.0
  Zn  Zn13  1  -0.00000000  0.29732026  0.70267974  1.0
  Zn  Zn14  1  0.70267974  1.00000000  0.29732026  1.0
  Zn  Zn15  1  0.64877493  0.16167575  0.64877493  1.0
  Zn  Zn16  1  0.64877493  0.64877493  0.16167575  1.0
  Zn  Zn17  1  0.16167575  0.64877493  0.64877493  1.0
  Zn  Zn18  1  0.83832425  0.35122507  0.35122507  1.0

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