Sc3P

Traditional Materials TRA

MP-ID: mp-981385 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Sc3P

MP-ID

mp-981385

Elements

Sites

Density

3.5143

g/cm³

Volume

78.36

Å³

Cell a

5.5395

Cell b

5.5395

Cell c

5.5395

α Angle

136.91

β Angle

136.91

γ Angle

62.58

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 10)

2θ	d (Å)	I	hkl
23.80	3.7381	2.1	(1,0,-1)
36.55	2.4585	100.0	(2,0,-1)
38.02	2.3669	22.2	(2,2,-2)
44.54	2.0343	27.1	(1,-1,1)
59.96	1.5428	20.7	(3,1,-3)
64.81	1.4385	8.0	(2,-2,0)
67.73	1.3835	13.9	(3,3,-4)
76.77	1.2416	19.0	(3,-1,-2)
77.68	1.2293	9.2	(4,0,-2)
81.30	1.1835	2.0	(4,4,-4)

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Energy Properties

Formation Energy/atom

-0.53150

eV/atom

Energy/atom

-11.33089

eV/atom

Energy above Hull

0.3420

eV/atom

Uncorrected Energy

-6.5684

eV/atom

Volume/atom

19.59

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.2717

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016230

μB/Å³

Elastic Properties

K_VRH

67.696

GPa

G_VRH

45.595

GPa

Young's Modulus E

111.706

GPa

Poisson Ratio ν

0.225

Pugh Ratio K/G

1.485

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-3.221

Lame λ

37.299

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.250

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

Binary Alloy

Matrix Element

Sc · 0.750

Related Tasks

Related computation task IDs (5)

aaaddolu aaadoabg aaadwlxk aaaetitw aaafcwvn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981385

Reference Citation

The crystal structure and related material properties of Sc3P were obtained from the Materials Project database (MP-ID: mp-981385, 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_Sc3P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53948316
_cell_length_b   5.53948316
_cell_length_c   5.53948316
_cell_angle_alpha   136.90948215
_cell_angle_beta   136.90948215
_cell_angle_gamma   62.57735180
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3P
_chemical_formula_sum   'Sc3 P1'
_cell_volume   78.36131248
_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  0.75000000  0.25000000  0.50000000  1.0
  Sc  Sc1  1  0.25000000  0.75000000  0.50000000  1.0
  Sc  Sc2  1  0.50000000  0.50000000  0.00000000  1.0
  P  P3  1  0.00000000  0.00000000  0.00000000  1.0

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