Zr7Ni10

Traditional Materials TRA

MP-ID: mp-636525 · Space group: Cmce (#64)

Materials Project API

Basic Information

Formula

Zr7Ni10

MP-ID

mp-636525

Elements

Sites

Density

7.9337

g/cm³

Volume

513.00

Å³

Cell a

7.6728

Cell b

7.6728

Cell c

9.1134

α Angle

90.00

β Angle

90.00

γ Angle

107.03

Space Group

Cmce

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
14.36	6.1691	1.2	(1,-1,0)
26.19	3.4029	1.2	(2,0,1)
27.67	3.2240	3.1	(1,1,2)
28.95	3.0846	2.6	(2,-2,0)
30.88	2.8953	1.2	(2,-1,2)
31.85	2.8093	1.3	(2,1,1)
31.88	2.8067	1.2	(1,0,3)
35.12	2.5553	5.1	(3,-1,0)
35.13	2.5544	5.1	(2,-2,2)
35.50	2.5286	2.1	(1,1,3)
36.25	2.4782	4.5	(2,1,2)
38.10	2.3619	44.1	(3,0,1)
38.13	2.3603	44.3	(2,-1,3)
38.48	2.3397	5.5	(2,0,3)
39.09	2.3047	8.3	(3,-2,1)
39.50	2.2811	23.0	(2,2,0)
39.55	2.2784	22.9	(0,0,4)
40.47	2.2288	100.0	(3,-1,2)
40.78	2.2129	5.7	(2,2,1)
41.50	2.1758	8.9	(1,0,4)
41.93	2.1548	5.6	(3,0,2)
42.24	2.1396	14.4	(3,1,0)
42.29	2.1373	14.3	(1,-1,4)
42.70	2.1175	20.5	(2,1,3)

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Energy Properties

Formation Energy/atom

-0.44855

eV/atom

Energy/atom

-7.36827

eV/atom

Energy above Hull

0.0082

eV/atom

Uncorrected Energy

-16.8529

eV/atom

Volume/atom

15.09

Å³

c/a Ratio

1.1878

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

Ni · 0.588

Element Family

N/A

Solute Fraction

0.412

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.865

Family

Ni-based Alloy

Matrix Element

Ni · 0.588

Related Tasks

Related computation task IDs (3)

aaacessa aaadvuyy aaaekunu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-636525

Reference Citation

The crystal structure and related material properties of Zr7Ni10 were obtained from the Materials Project database (MP-ID: mp-636525, 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_Zr7Ni10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.67283881
_cell_length_b   7.67283881
_cell_length_c   9.11341814
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   107.03190925
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr7Ni10
_chemical_formula_sum   'Zr14 Ni20'
_cell_volume   512.99808297
_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
  Zr  Zr0  1  0.19140156  0.80859844  -0.00000000  1.0
  Zr  Zr1  1  0.69140156  0.30859844  0.50000000  1.0
  Zr  Zr2  1  0.31352746  0.31352746  0.68653344  1.0
  Zr  Zr3  1  0.68647254  0.68647254  0.31346656  1.0
  Zr  Zr4  1  0.80859844  0.19140156  -0.00000000  1.0
  Zr  Zr5  1  0.00098729  0.50098729  0.75000000  1.0
  Zr  Zr6  1  0.99901271  0.49901271  0.25000000  1.0
  Zr  Zr7  1  0.81352746  0.81352746  0.81346656  1.0
  Zr  Zr8  1  0.50000000  0.50000000  -0.00000000  1.0
  Zr  Zr9  1  0.49901271  0.99901271  0.25000000  1.0
  Zr  Zr10  1  0.30859844  0.69140156  0.50000000  1.0
  Zr  Zr11  1  0.50098729  0.00098729  0.75000000  1.0
  Zr  Zr12  1  0.18647254  0.18647254  0.18653344  1.0
  Zr  Zr13  1  -0.00000000  -0.00000000  0.50000000  1.0
  Ni  Ni14  1  0.89386040  0.89386040  0.10549746  1.0
  Ni  Ni15  1  0.63850577  0.34740824  0.20720402  1.0
  Ni  Ni16  1  0.06230429  0.35292241  0.49281113  1.0
  Ni  Ni17  1  0.65259176  0.36149423  0.79279598  1.0
  Ni  Ni18  1  0.84740824  0.13850577  0.29279598  1.0
  Ni  Ni19  1  0.13850577  0.84740824  0.29279598  1.0
  Ni  Ni20  1  0.60613960  0.60613960  0.60549746  1.0
  Ni  Ni21  1  0.43769571  0.14707759  0.99281113  1.0
  Ni  Ni22  1  0.36149423  0.65259176  0.79279598  1.0
  Ni  Ni23  1  0.15259176  0.86149423  0.70720402  1.0
  Ni  Ni24  1  0.14707759  0.43769571  0.99281113  1.0
  Ni  Ni25  1  0.56230429  0.85292241  0.00718887  1.0
  Ni  Ni26  1  0.93769571  0.64707759  0.50718887  1.0
  Ni  Ni27  1  0.64707759  0.93769571  0.50718887  1.0
  Ni  Ni28  1  0.10613960  0.10613960  0.89450254  1.0
  Ni  Ni29  1  0.39386040  0.39386040  0.39450254  1.0
  Ni  Ni30  1  0.85292241  0.56230429  0.00718887  1.0
  Ni  Ni31  1  0.35292241  0.06230429  0.49281113  1.0
  Ni  Ni32  1  0.86149423  0.15259176  0.70720402  1.0
  Ni  Ni33  1  0.34740824  0.63850577  0.20720402  1.0

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