NdSi

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9967 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

NdSi

MP-ID

mp-9967

Elements

Sites

Density

5.9169

g/cm³

Volume

193.45

Å³

Cell a

3.9373

Cell b

5.9356

Cell c

8.2775

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

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
18.39	4.8236	10.9	(0,1,1)
21.47	4.1388	24.7	(0,0,2)
26.25	3.3950	31.4	(0,1,2)
27.18	3.2811	37.8	(1,1,0)
29.28	3.0502	100.0	(1,1,1)
30.11	2.9678	1.3	(0,2,0)
31.36	2.8527	73.5	(1,0,2)
32.04	2.7937	82.1	(0,2,1)
34.90	2.5712	42.8	(1,1,2)
35.89	2.5021	49.5	(0,1,3)
39.55	2.2784	40.0	(1,2,1)
42.82	2.1118	5.9	(1,1,3)
44.03	2.0566	1.0	(1,2,2)
46.11	1.9687	24.2	(2,0,0)
46.47	1.9540	18.4	(0,1,4)
49.78	1.8318	18.8	(1,0,4)
50.04	1.8227	1.9	(2,1,1)
50.78	1.7978	33.7	(1,2,3)
51.17	1.7851	8.7	(0,3,2)
51.40	1.7778	5.2	(2,0,2)
51.71	1.7679	11.7	(1,3,0)
52.26	1.7503	2.3	(1,1,4)
52.96	1.7289	9.6	(1,3,1)
53.83	1.7031	8.8	(2,1,2)

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Energy Properties

Formation Energy/atom

-0.82868

eV/atom

Energy/atom

-19.92457

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.9246

eV/atom

Volume/atom

24.18

Å³

c/a Ratio

2.1023

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

K_VRH

78.992

GPa

G_VRH

53.571

GPa

Young's Modulus E

131.081

GPa

Poisson Ratio ν

0.223

Pugh Ratio K/G

1.475

Vickers Hardness Est.

10.036

GPa

Ductility

Ductile

Anisotropy

0.203

Lame λ

43.278

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.500

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.624

Family

Binary Alloy

Matrix Element

Nd · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2030

Homogeneous Poisson ν

0.2230

Debye Temperature

342.8

Sound Velocity

3,330.4

m/s

Homogeneity

0.2230

Related Tasks

Related computation task IDs (5)

aaadmpom aaadsqqd aaaelhbp aaaeuseb aaafjiie

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9967

Reference Citation

The crystal structure and related material properties of NdSi were obtained from the Materials Project database (MP-ID: mp-9967, 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_NdSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93734473
_cell_length_b   5.93561510
_cell_length_c   8.27752774
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdSi
_chemical_formula_sum   'Nd4 Si4'
_cell_volume   193.45048215
_cell_formula_units_Z   4
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  0.25000000  0.38636963  0.67926218  1.0
  Nd  Nd1  1  0.75000000  0.61363037  0.32073782  1.0
  Nd  Nd2  1  0.75000000  0.88636963  0.82073782  1.0
  Nd  Nd3  1  0.25000000  0.11363037  0.17926218  1.0
  Si  Si4  1  0.25000000  0.87936154  0.53499440  1.0
  Si  Si5  1  0.75000000  0.12063846  0.46500560  1.0
  Si  Si6  1  0.75000000  0.37936154  0.96500560  1.0
  Si  Si7  1  0.25000000  0.62063846  0.03499440  1.0

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