Nd2Zn17

Traditional Materials TRA

MP-ID: mp-30711 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Nd2Zn17

MP-ID

mp-30711

Elements

Sites

Density

7.6934

g/cm³

Volume

302.27

Å³

Cell a

6.7587

Cell b

6.7587

Cell c

6.7587

α Angle

82.95

β Angle

82.95

γ Angle

82.95

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
23.94	3.7165	2.9	(1,1,-1)
23.94	3.7165	1.5	(1,-1,1)
26.74	3.3337	4.8	(2,0,0)
28.60	3.1213	32.0	(2,1,0)
29.68	3.0098	5.9	(2,1,1)
31.28	2.8594	2.5	(2,0,-1)
33.52	2.6737	11.5	(2,1,-1)
34.71	2.5844	45.7	(2,-1,-1)
35.96	2.4977	20.5	(2,2,0)
35.96	2.4977	10.3	(2,0,2)
36.28	2.4760	2.0	(2,2,1)
40.30	2.2382	25.4	(2,0,-2)
40.30	2.2382	50.9	(2,-2,0)
40.59	2.2225	100.0	(2,2,-1)
40.59	2.2225	20.5	(2,-1,2)
41.40	2.1812	5.9	(1,3,0)
41.40	2.1812	11.8	(3,1,0)
41.47	2.1773	41.4	(2,2,2)
41.69	2.1666	24.0	(3,1,1)
42.61	2.1218	1.1	(2,1,-2)
45.57	1.9906	40.8	(3,1,-1)
46.37	1.9580	1.1	(2,3,1)
46.37	1.9580	5.3	(3,2,1)
46.57	1.9502	4.9	(3,2,0)

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Energy Properties

Formation Energy/atom

-0.26760

eV/atom

Energy/atom

-1.89665

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.3627

eV/atom

Volume/atom

15.91

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

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.895

Element Family

N/A

Solute Fraction

0.105

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.855

Family

Zn-based Alloy

Matrix Element

Zn · 0.895

Related Tasks

Related computation task IDs (5)

aaadnhky aaadqzsc aaaeljre aaaeuexr aaafjghz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30711

Reference Citation

The crystal structure and related material properties of Nd2Zn17 were obtained from the Materials Project database (MP-ID: mp-30711, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Nd2Zn17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75870682
_cell_length_b   6.75870722
_cell_length_c   6.75870667
_cell_angle_alpha   82.95317125
_cell_angle_beta   82.95318417
_cell_angle_gamma   82.95316929
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2Zn17
_chemical_formula_sum   'Nd2 Zn17'
_cell_volume   302.27084395
_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
  Nd  Nd0  1  0.66362530  0.66362530  0.66362530  1.0
  Nd  Nd1  1  0.33637470  0.33637470  0.33637470  1.0
  Zn  Zn2  1  0.34938540  0.34938540  0.83919703  1.0
  Zn  Zn3  1  0.34938540  0.83919703  0.34938540  1.0
  Zn  Zn4  1  0.09878719  0.09878719  0.09878719  1.0
  Zn  Zn5  1  0.90121281  0.90121281  0.90121281  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  0.70798755  0.29201245  -0.00000000  1.0
  Zn  Zn10  1  0.00000000  0.70798755  0.29201245  1.0
  Zn  Zn11  1  0.29201245  -0.00000000  0.70798755  1.0
  Zn  Zn12  1  0.29201245  0.70798755  0.00000000  1.0
  Zn  Zn13  1  -0.00000000  0.29201245  0.70798755  1.0
  Zn  Zn14  1  0.70798755  0.00000000  0.29201245  1.0
  Zn  Zn15  1  0.65061460  0.16080297  0.65061460  1.0
  Zn  Zn16  1  0.65061460  0.65061460  0.16080297  1.0
  Zn  Zn17  1  0.16080297  0.65061460  0.65061460  1.0
  Zn  Zn18  1  0.83919703  0.34938540  0.34938540  1.0

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