ScAl

传统材料 TRA

MP-ID: mp-999206 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

ScAl

MP-ID

mp-999206

Elements

Sites

Density

2.7887

g/cm³

Volume

85.67

Å³

Cell a

3.7713

Cell b

4.3268

Cell c

5.6785

α Angle

67.61

β Angle

90.00

γ Angle

90.00

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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 24)

2θ	d (Å)	I	hkl
16.89	5.2502	3.6	(0,0,1)
22.22	4.0005	2.3	(0,1,1)
29.16	3.0630	13.2	(1,0,1)
32.63	2.7442	100.0	(1,1,1)
32.91	2.7212	29.1	(0,1,2)
34.16	2.6251	32.3	(0,0,2)
40.89	2.2067	62.3	(1,1,2)
41.75	2.1634	27.8	(0,2,1)
41.93	2.1545	12.8	(1,0,2)
48.26	1.8857	17.7	(2,0,0)
51.73	1.7671	4.2	(1,2,2)
54.31	1.6892	6.6	(1,1,3)
55.00	1.6695	14.8	(0,2,3)
58.11	1.5875	5.9	(1,0,3)
59.66	1.5499	8.9	(2,1,2)
60.45	1.5315	10.9	(2,0,2)
60.66	1.5266	8.2	(1,2,3)
65.69	1.4215	13.2	(2,2,1)
65.90	1.4173	10.7	(0,1,4)
70.47	1.3362	9.1	(1,3,2)
70.64	1.3335	2.6	(0,3,3)
71.05	1.3267	3.5	(1,1,4)
74.08	1.2799	5.3	(1,2,4)
75.64	1.2572	9.2	(1,3,3)

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Energy Properties

Formation Energy/atom

-0.35555

eV/atom

Energy/atom

-9.42084

eV/atom

Energy above Hull

0.1106

eV/atom

Uncorrected Energy

-5.3751

eV/atom

Volume/atom

21.42

Å³

c/a Ratio

1.5057

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.550

Family

Binary Alloy

Matrix Element

Sc · 0.500

Related Tasks

Related computation task IDs (5)

aaacitdk aaaeundk aaaexseg aaafaiqd aaafsabh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999206

Reference Citation

The crystal structure and related material properties of ScAl were obtained from the Materials Project database (MP-ID: mp-999206, 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_ScAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77129200
_cell_length_b   4.32679800
_cell_length_c   5.67847645
_cell_angle_alpha   67.60545834
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAl
_chemical_formula_sum   'Sc2 Al2'
_cell_volume   85.67107164
_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  0.25000000  0.86468100  0.27063800  1.0
  Sc  Sc1  1  0.75000000  0.13531900  0.72936200  1.0
  Al  Al2  1  0.25000000  0.58450500  0.83099000  1.0
  Al  Al3  1  0.75000000  0.41549500  0.16901000  1.0

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