ScP

弹性数据 ELA

MP-ID: mp-1009746 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

ScP

MP-ID

mp-1009746

Elements

Sites

Density

2.4131

g/cm³

Volume

52.25

Å³

Cell a

4.1963

Cell b

4.1963

Cell c

4.1963

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

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 8)

2θ	d (Å)	I	hkl
26.01	3.4263	100.0	(1,1,1)
30.12	2.9672	3.2	(1,1,0)
43.11	2.0982	66.0	(2,1,1)
51.04	1.7893	39.8	(2,2,1)
62.61	1.4836	10.0	(2,2,0)
68.98	1.3615	15.1	(3,2,2)
79.05	1.2114	19.9	(3,3,2)
84.91	1.1421	11.3	(3,3,3)

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Energy Properties

Formation Energy/atom

-1.13502

eV/atom

Energy/atom

-11.33530

eV/atom

Energy above Hull

0.5312

eV/atom

Uncorrected Energy

-6.8325

eV/atom

Volume/atom

26.13

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

1.621

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

63.760

GPa

G_VRH

9.231

GPa

Young's Modulus E

26.418

GPa

Poisson Ratio ν

0.431

Pugh Ratio K/G

6.907

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

1.155

Lame λ

57.606

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.500

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.1550

Homogeneous Poisson ν

0.4310

Debye Temperature

223.0

Sound Velocity

2,223.3

m/s

Homogeneity

0.4310

Related Tasks

Related computation task IDs (5)

aaaciete aaadcrjh aaadrhex aaaeoeyb aaafwvpn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1009746

Reference Citation

The crystal structure and related material properties of ScP were obtained from the Materials Project database (MP-ID: mp-1009746, 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_ScP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.19631105
_cell_length_b   4.19631105
_cell_length_c   4.19631105
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScP
_chemical_formula_sum   'Sc1 P1'
_cell_volume   52.25020760
_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
  Sc  Sc0  1  0.00000000  0.00000000  0.00000000  1.0
  P  P1  1  0.25000000  0.25000000  0.25000000  1.0

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