ScCd7

传统材料 TRA

MP-ID: mp-31502 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

ScCd7

MP-ID

mp-31502

Elements

Sites

Density

8.0162

g/cm³

Volume

344.62

Å³

Cell a

6.2378

Cell b

6.2378

Cell c

9.3175

α Angle

90.00

β Angle

90.00

γ Angle

108.09

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
14.94	5.9295	2.6	(1,0,0)
14.94	5.9295	2.6	(0,1,0)
17.56	5.0492	1.1	(1,-1,0)
19.05	4.6587	1.2	(0,0,2)
24.30	3.6633	3.7	(1,0,2)
26.02	3.4240	4.3	(1,-1,2)
29.20	3.0587	1.3	(2,-1,0)
29.20	3.0587	1.3	(1,-2,0)
30.14	2.9648	4.5	(2,0,0)
30.77	2.9061	5.1	(2,-1,1)
31.67	2.8252	15.6	(2,0,1)
32.55	2.7513	1.1	(1,0,3)
32.55	2.7513	1.1	(0,1,3)
35.10	2.5569	13.1	(2,-1,2)
35.10	2.5569	13.1	(1,-2,2)
35.56	2.5246	9.2	(2,-2,0)
35.90	2.5012	100.0	(2,0,2)
36.89	2.4368	14.4	(2,-2,1)
37.91	2.3734	2.5	(2,1,0)
37.91	2.3734	2.5	(1,2,0)
38.65	2.3294	33.5	(0,0,4)
39.17	2.2999	11.9	(2,1,1)
40.65	2.2197	8.0	(2,-2,2)
41.43	2.1793	5.8	(2,-1,3)

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Energy Properties

Formation Energy/atom

-0.12509

eV/atom

Energy/atom

-19.14176

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.1418

eV/atom

Volume/atom

21.54

Å³

c/a Ratio

1.4937

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

53.455

GPa

G_VRH

62.402

GPa

Young's Modulus E

134.765

GPa

Poisson Ratio ν

0.080

Pugh Ratio K/G

0.857

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-4.127

Lame λ

11.854

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cd · 0.875

Element Family

N/A

Solute Fraction

0.125

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.698

Family

Binary Alloy

Matrix Element

Cd · 0.875

Related Tasks

Related computation task IDs (5)

aaadpeye aaadrkch aaaemozl aaaeskog aaafrwws

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31502

Reference Citation

The crystal structure and related material properties of ScCd7 were obtained from the Materials Project database (MP-ID: mp-31502, 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_ScCd7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23775799
_cell_length_b   6.23775693
_cell_length_c   9.31748608
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   108.08722033
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCd7
_chemical_formula_sum   'Sc2 Cd14'
_cell_volume   344.62492115
_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  0.52147821  0.47852179  0.75000000  1.0
  Sc  Sc1  1  0.47852179  0.52147821  0.25000000  1.0
  Cd  Cd2  1  0.59898693  0.99718798  0.75000000  1.0
  Cd  Cd3  1  0.40101307  0.00281202  0.25000000  1.0
  Cd  Cd4  1  0.99718798  0.59898693  0.25000000  1.0
  Cd  Cd5  1  0.00281202  0.40101307  0.75000000  1.0
  Cd  Cd6  1  0.29115199  0.70884801  0.98212991  1.0
  Cd  Cd7  1  0.70884801  0.29115199  0.48212991  1.0
  Cd  Cd8  1  0.70884801  0.29115199  0.01787009  1.0
  Cd  Cd9  1  0.29115199  0.70884801  0.51787009  1.0
  Cd  Cd10  1  0.20984272  0.20984272  0.00000000  1.0
  Cd  Cd11  1  0.79015728  0.79015728  0.50000000  1.0
  Cd  Cd12  1  0.79015728  0.79015728  -0.00000000  1.0
  Cd  Cd13  1  0.20984272  0.20984272  0.50000000  1.0
  Cd  Cd14  1  0.08716254  0.91283746  0.75000000  1.0
  Cd  Cd15  1  0.91283746  0.08716254  0.25000000  1.0

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