Sc7P3

传统材料 TRA

MP-ID: mp-1105778 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Sc7P3

MP-ID

mp-1105778

Elements

Sites

Density

3.4073

g/cm³

Volume

397.30

Å³

Cell a

8.9880

Cell b

8.9879

Cell c

5.6789

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

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
11.37	7.7838	1.5	(1,-1,0,0)
19.35	4.5877	2.3	(1,-1,0,1)
19.76	4.4940	7.3	(2,-1,-1,0)
19.76	4.4940	3.7	(1,-2,1,0)
30.38	2.9420	15.1	(3,-1,-2,0)
30.38	2.9420	7.5	(3,-2,-1,0)
30.38	2.9420	7.5	(1,2,-3,0)
30.38	2.9420	15.0	(2,-3,1,0)
31.51	2.8395	4.5	(0,0,0,2)
33.60	2.6675	25.1	(1,0,-1,2)
33.60	2.6675	25.1	(1,0,-1,-2)
33.60	2.6675	50.1	(1,-1,0,2)
33.60	2.6675	50.1	(1,-1,0,-2)
34.33	2.6123	50.0	(3,-1,-2,1)
34.33	2.6123	50.0	(3,-1,-2,-1)
34.33	2.6123	50.0	(3,-2,-1,1)
34.33	2.6123	50.0	(3,-2,-1,-1)
34.33	2.6123	100.0	(2,-3,1,1)
34.57	2.5946	19.5	(3,0,-3,0)
34.57	2.5946	19.5	(3,-3,0,0)
34.57	2.5946	19.5	(0,3,-3,0)
37.47	2.4005	8.2	(2,-1,-1,2)
37.47	2.4005	8.2	(2,-1,-1,-2)
37.47	2.4005	4.1	(1,-2,1,2)

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Energy Properties

Formation Energy/atom

-1.03844

eV/atom

Energy/atom

-11.71801

eV/atom

Energy above Hull

0.0096

eV/atom

Uncorrected Energy

-11.7180

eV/atom

Volume/atom

19.87

Å³

c/a Ratio

0.6318

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.3677

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.005960

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.700

Element Family

N/A

Solute Fraction

0.300

Interstitial Fraction

0.300

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.717

Family

Binary Alloy

Matrix Element

Sc · 0.700

Related Tasks

Related computation task IDs (5)

aaadnlqp aaadrdxn aaaelcbm aaaerssd aaafigav

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1105778

Reference Citation

The crystal structure and related material properties of Sc7P3 were obtained from the Materials Project database (MP-ID: mp-1105778, 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_Sc7P3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.98797556
_cell_length_b   8.98793182
_cell_length_c   5.67891916
_cell_angle_alpha   90.00000140
_cell_angle_beta   89.99997332
_cell_angle_gamma   119.99984584
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc7P3
_chemical_formula_sum   'Sc14 P6'
_cell_volume   397.30007283
_cell_formula_units_Z   2
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  0.33332732  0.66666366  0.40801671  1.0
  Sc  Sc1  1  0.66667272  0.33333586  0.90800339  1.0
  Sc  Sc2  1  0.12390114  0.87610731  0.23592110  1.0
  Sc  Sc3  1  0.75224729  0.87612364  0.23592059  1.0
  Sc  Sc4  1  0.12390114  0.24779583  0.23592110  1.0
  Sc  Sc5  1  0.87610021  0.12389330  0.73591256  1.0
  Sc  Sc6  1  0.24775176  0.12387488  0.73591255  1.0
  Sc  Sc7  1  0.87610021  0.75220591  0.73591256  1.0
  Sc  Sc8  1  0.53486668  0.46513895  0.47314066  1.0
  Sc  Sc9  1  0.93030868  0.46515384  0.47317510  1.0
  Sc  Sc10  1  0.53486668  0.06972773  0.47314066  1.0
  Sc  Sc11  1  0.46512465  0.53486644  0.97315044  1.0
  Sc  Sc12  1  0.06970394  0.53485247  0.97318576  1.0
  Sc  Sc13  1  0.46512465  0.93025821  0.97315044  1.0
  P  P14  1  0.80850623  0.19152428  0.18119029  1.0
  P  P15  1  0.38303265  0.19151632  0.18115027  1.0
  P  P16  1  0.80850623  0.61698095  0.18119029  1.0
  P  P17  1  0.19149260  0.80847746  0.68120358  1.0
  P  P18  1  0.61697261  0.80848681  0.68116635  1.0
  P  P19  1  0.19149260  0.38301713  0.68120358  1.0

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