In9Ni13

传统材料 TRA

MP-ID: mp-641509 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

In9Ni13

MP-ID

mp-641509

Elements

Sites

Density

9.3447

g/cm³

Volume

319.21

Å³

Cell a

6.6718

Cell b

6.6718

Cell c

8.9938

α Angle

63.25

β Angle

63.25

γ Angle

77.60

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
14.87	5.9572	1.0	(1,0,0)
28.53	3.1291	2.3	(2,1,1)
29.78	3.0002	11.2	(1,1,-1)
29.80	2.9979	5.4	(1,1,3)
30.00	2.9786	10.7	(2,0,0)
30.01	2.9775	20.6	(2,0,2)
32.46	2.7586	6.5	(1,-1,2)
33.45	2.6788	1.2	(2,1,3)
33.47	2.6771	9.0	(1,0,3)
33.85	2.6480	10.2	(2,-1,0)
34.50	2.5998	16.6	(2,2,2)
36.68	2.4501	1.3	(2,2,3)
36.88	2.4375	4.6	(2,0,-1)
36.90	2.4363	4.1	(2,0,3)
38.15	2.3590	5.5	(2,-1,-1)
38.16	2.3586	10.4	(2,-1,2)
40.73	2.2152	2.5	(1,1,-2)
40.76	2.2138	5.9	(1,1,4)
41.71	2.1653	7.4	(2,1,-1)
42.06	2.1485	6.6	(3,0,2)
42.60	2.1225	16.6	(2,2,0)
42.63	2.1209	33.6	(2,2,4)
42.76	2.1146	68.7	(3,1,1)
42.78	2.1138	34.0	(3,1,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.11264

eV/atom

Energy/atom

-16.42945

eV/atom

Energy above Hull

0.0618

eV/atom

Uncorrected Energy

-16.4294

eV/atom

Volume/atom

14.51

Å³

c/a Ratio

1.3480

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

Ni · 0.591

Element Family

N/A

Solute Fraction

0.409

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.786

Family

Ni-based Alloy

Matrix Element

Ni · 0.591

Related Tasks

Related computation task IDs (5)

aaadperr aaadtffh aaaemjlw aaaetntz aaafboor

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-641509

Reference Citation

The crystal structure and related material properties of In9Ni13 were obtained from the Materials Project database (MP-ID: mp-641509, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_In9Ni13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67179034
_cell_length_b   6.67179034
_cell_length_c   8.99380733
_cell_angle_alpha   63.25269097
_cell_angle_beta   63.25269097
_cell_angle_gamma   77.59859254
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In9Ni13
_chemical_formula_sum   'In9 Ni13'
_cell_volume   319.21291677
_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
  In  In0  1  0.25258406  0.82966230  0.19028087  1.0
  In  In1  1  0.17531954  0.17531954  0.38277327  1.0
  In  In2  1  0.28942882  0.28942882  0.66603333  1.0
  In  In3  1  0.82966230  0.25258406  0.19028087  1.0
  In  In4  1  0.71057118  0.71057118  0.33396667  1.0
  In  In5  1  0.50000000  0.50000000  -0.00000000  1.0
  In  In6  1  0.74741594  0.17033770  0.80971913  1.0
  In  In7  1  0.17033770  0.74741594  0.80971913  1.0
  In  In8  1  0.82468046  0.82468046  0.61722673  1.0
  Ni  Ni9  1  0.54647034  0.06316383  0.15994627  1.0
  Ni  Ni10  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni11  1  0.54617092  0.54617092  0.67634999  1.0
  Ni  Ni12  1  0.06316383  0.54647034  0.15994627  1.0
  Ni  Ni13  1  0.45382908  0.45382908  0.32365001  1.0
  Ni  Ni14  1  0.26412033  0.73587967  0.50000000  1.0
  Ni  Ni15  1  0.25972321  0.25972321  0.98049606  1.0
  Ni  Ni16  1  0.93683617  0.45352966  0.84005373  1.0
  Ni  Ni17  1  0.74027679  0.74027679  0.01950394  1.0
  Ni  Ni18  1  0.45352966  0.93683617  0.84005373  1.0
  Ni  Ni19  1  0.73587967  0.26412033  0.50000000  1.0
  Ni  Ni20  1  0.00000000  0.00000000  -0.00000000  1.0
  Ni  Ni21  1  0.00000000  0.50000000  0.50000000  1.0

Get direct link