ScFe2

传统材料 TRA

MP-ID: mp-1095443 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

ScFe2

MP-ID

mp-1095443

Elements

Sites

Density

5.9331

g/cm³

Volume

175.37

Å³

Cell a

4.9883

Cell b

4.9883

Cell c

8.1377

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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
20.56	4.3201	20.7	(0,1,-1,0)
20.56	4.3201	20.7	(1,0,-1,0)
20.56	4.3200	20.7	(1,-1,0,0)
21.84	4.0688	29.0	(0,0,0,2)
23.31	3.8157	3.6	(0,1,-1,1)
23.31	3.8157	3.6	(0,1,-1,-1)
23.31	3.8157	7.3	(1,0,-1,1)
23.31	3.8157	7.3	(1,-1,0,1)
36.01	2.4942	20.5	(1,1,-2,0)
36.01	2.4942	20.5	(1,-2,1,0)
36.01	2.4942	20.5	(2,-1,-1,0)
39.22	2.2973	30.4	(0,1,-1,3)
39.22	2.2973	30.4	(0,1,-1,-3)
39.22	2.2973	30.4	(1,0,-1,3)
39.22	2.2973	30.4	(1,0,-1,-3)
39.22	2.2972	60.8	(1,-1,0,3)
41.82	2.1600	9.1	(0,2,-2,0)
41.82	2.1600	9.1	(2,0,-2,0)
41.82	2.1600	9.1	(2,-2,0,0)
42.51	2.1265	51.3	(1,1,-2,2)
42.51	2.1265	51.3	(1,1,-2,-2)
42.51	2.1265	51.3	(1,-2,1,-2)
42.51	2.1265	51.3	(1,-2,1,2)
42.51	2.1264	51.3	(2,-1,-1,2)

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Energy Properties

Formation Energy/atom

-0.25506

eV/atom

Energy/atom

-8.01256

eV/atom

Energy above Hull

0.0189

eV/atom

Uncorrected Energy

-13.5442

eV/atom

Volume/atom

14.61

Å³

c/a Ratio

1.6314

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.6533

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.077860

μB/Å³

Elastic Properties

K_VRH

34.513

GPa

G_VRH

13.115

GPa

Young's Modulus E

34.922

GPa

Poisson Ratio ν

0.331

Pugh Ratio K/G

2.632

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-3,573,944,037,438.520

Lame λ

25.770

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.855

Family

Fe-rich Alloy

Matrix Element

Fe · 0.667

Related Tasks

Related computation task IDs (5)

aaadmkeu aaadsqxm aaaeikbi aaaeuumx aaafskgo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1095443

Reference Citation

The crystal structure and related material properties of ScFe2 were obtained from the Materials Project database (MP-ID: mp-1095443, 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_ScFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98832215
_cell_length_b   4.98833167
_cell_length_c   8.13768873
_cell_angle_alpha   89.99998926
_cell_angle_beta   89.99998889
_cell_angle_gamma   119.99891353
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFe2
_chemical_formula_sum   'Sc4 Fe8'
_cell_volume   175.36635487
_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
  Sc  Sc0  1  0.33333333  0.66666773  0.43671894  1.0
  Sc  Sc1  1  0.66666646  0.33333208  0.56325697  1.0
  Sc  Sc2  1  0.66666648  0.33333229  0.93673385  1.0
  Sc  Sc3  1  0.33333331  0.66666752  0.06329033  1.0
  Fe  Fe4  1  -0.00000007  -0.00000010  0.49998733  1.0
  Fe  Fe5  1  -0.00000010  -0.00000012  0.00001261  1.0
  Fe  Fe6  1  0.83309238  0.16690699  0.25000956  1.0
  Fe  Fe7  1  0.83309323  0.66618644  0.25000952  1.0
  Fe  Fe8  1  0.33381336  0.16690676  0.25000951  1.0
  Fe  Fe9  1  0.16691122  0.83308917  0.74999046  1.0
  Fe  Fe10  1  0.16691014  0.33382079  0.74999049  1.0
  Fe  Fe11  1  0.66618026  0.83309045  0.74999043  1.0

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