CdNi

Traditional Materials TRA

MP-ID: mp-985556 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

CdNi

MP-ID

mp-985556

Elements

Sites

Density

9.2737

g/cm³

Volume

367.65

Å³

Cell a

8.0412

Cell b

8.0411

Cell c

8.0407

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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
13.49	6.5658	1.6	(1,0,0)
13.49	6.5657	1.6	(0,1,0)
13.49	6.5653	3.2	(1,1,1)
22.11	4.0208	2.4	(1,-1,0)
22.11	4.0206	4.8	(2,1,1)
22.11	4.0206	4.8	(1,2,1)
22.11	4.0204	2.4	(1,1,2)
31.47	2.8430	35.4	(2,2,0)
31.47	2.8430	70.8	(2,0,2)
34.37	2.6090	12.6	(2,-1,0)
34.37	2.6090	12.6	(1,-2,0)
34.37	2.6089	25.2	(2,0,-1)
34.37	2.6089	25.2	(1,3,1)
34.38	2.6089	25.2	(3,2,2)
34.38	2.6088	12.6	(2,3,2)
34.38	2.6088	12.6	(0,1,-2)
34.38	2.6088	25.2	(2,2,3)
38.79	2.3214	49.5	(2,-1,-1)
38.79	2.3213	24.8	(0,3,1)
38.79	2.3213	24.8	(1,-2,1)
38.79	2.3213	24.8	(3,1,0)
38.79	2.3213	24.8	(1,3,0)
38.79	2.3212	24.7	(3,3,2)
38.79	2.3212	24.7	(1,1,-2)

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Energy Properties

Formation Energy/atom

0.00627

eV/atom

Energy/atom

-16.03708

eV/atom

Energy above Hull

0.0064

eV/atom

Uncorrected Energy

-16.0371

eV/atom

Volume/atom

15.32

Å³

c/a Ratio

0.9999

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.5938

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.017930

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cd · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.620

Family

Binary Alloy

Matrix Element

Cd · 0.500

Related Tasks

Related computation task IDs (5)

aaadnryj aaadreqe aaaektcx aaaetrgm aaafcnhu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-985556

Reference Citation

The crystal structure and related material properties of CdNi were obtained from the Materials Project database (MP-ID: mp-985556, 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_CdNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.04117125
_cell_length_b   8.04111088
_cell_length_c   8.04071526
_cell_angle_alpha   60.00162146
_cell_angle_beta   60.00187583
_cell_angle_gamma   60.00313267
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdNi
_chemical_formula_sum   'Cd12 Ni12'
_cell_volume   367.65189336
_cell_formula_units_Z   12
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
  Cd  Cd0  1  0.82325888  0.42675374  0.42674271  1.0
  Cd  Cd1  1  0.42674779  0.82325806  0.82324922  1.0
  Cd  Cd2  1  0.42674779  0.82325906  0.42674593  1.0
  Cd  Cd3  1  0.42673939  0.42673704  0.82326279  1.0
  Cd  Cd4  1  0.82325788  0.42675374  0.82324567  1.0
  Cd  Cd5  1  0.82324888  0.82324422  0.42675345  1.0
  Cd  Cd6  1  0.57325321  0.17674094  0.57325507  1.0
  Cd  Cd7  1  0.17674212  0.57324626  0.17675433  1.0
  Cd  Cd8  1  0.17674112  0.57324726  0.57325829  1.0
  Cd  Cd9  1  0.57326161  0.57326396  0.17673721  1.0
  Cd  Cd10  1  0.57325221  0.17674194  0.17675078  1.0
  Cd  Cd11  1  0.17675112  0.17675578  0.57324655  1.0
  Ni  Ni12  1  0.20156926  0.20153851  0.20153496  1.0
  Ni  Ni13  1  0.20156926  0.20153851  0.89535627  1.0
  Ni  Ni14  1  0.89540320  0.20153614  0.20153033  1.0
  Ni  Ni15  1  0.20156451  0.89537782  0.20152834  1.0
  Ni  Ni16  1  0.79843174  0.79846249  0.79846604  1.0
  Ni  Ni17  1  0.79843174  0.79846249  0.10464373  1.0
  Ni  Ni18  1  0.79843649  0.10462218  0.79847266  1.0
  Ni  Ni19  1  0.10459680  0.79846486  0.79847067  1.0
  Ni  Ni20  1  -0.00000000  0.00000000  -0.00000000  1.0
  Ni  Ni21  1  -0.00000000  0.00000000  0.50000100  1.0
  Ni  Ni22  1  0.50000100  0.00000000  -0.00000000  1.0
  Ni  Ni23  1  -0.00000000  0.50000100  -0.00000000  1.0

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