Mg(ScSe2)2

Elasticity Data ELA

MP-ID: mp-1001019 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Mg(ScSe2)2

MP-ID

mp-1001019

Elements

Sites

Density

4.0857

g/cm³

Volume

349.58

Å³

Cell a

7.9071

Cell b

7.9071

Cell c

7.9071

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

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 22)

2θ	d (Å)	I	hkl
13.72	6.4562	18.5	(1,1,1)
22.49	3.9536	2.9	(2,1,1)
26.44	3.3716	14.8	(2,2,1)
27.63	3.2281	69.2	(2,2,2)
32.01	2.7956	100.0	(2,2,0)
41.98	2.1521	16.7	(3,3,3)
45.91	1.9768	89.3	(4,2,2)
48.14	1.8902	3.8	(4,3,2)
53.75	1.7053	1.9	(4,4,3)
54.43	1.6858	28.9	(4,4,2)
57.06	1.6140	22.8	(4,4,4)
58.99	1.5659	5.0	(5,3,3)
63.95	1.4558	4.3	(5,4,4)
66.94	1.3978	13.2	(4,4,0)
68.71	1.3662	1.4	(5,5,3)
73.32	1.2912	3.4	(6,4,3)
73.88	1.2827	10.9	(6,4,4)
76.14	1.2502	27.2	(6,4,2)
77.82	1.2274	2.2	(6,5,4)
82.24	1.1722	4.2	(6,5,2)
84.98	1.1413	26.1	(6,6,4)
86.62	1.1239	1.3	(7,4,4)

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Energy Properties

Formation Energy/atom

-1.83898

eV/atom

Energy/atom

-5.87885

eV/atom

Energy above Hull

0.0033

eV/atom

Uncorrected Energy

-13.8595

eV/atom

Volume/atom

24.97

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

1.092

Direct Gap

Yes

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

57.484

GPa

G_VRH

20.211

GPa

Young's Modulus E

54.272

GPa

Poisson Ratio ν

0.343

Pugh Ratio K/G

2.844

Vickers Hardness Est.

0.417

GPa

Ductility

Brittle

Anisotropy

1.005

Lame λ

44.010

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.0050

Homogeneous Poisson ν

0.3430

Debye Temperature

395.8

Sound Velocity

2,498.2

m/s

Homogeneity

0.3430

Related Tasks

Related computation task IDs (3)

aaaceywv aaadrgdj aaaellcz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1001019

Reference Citation

The crystal structure and related material properties of Mg(ScSe2)2 were obtained from the Materials Project database (MP-ID: mp-1001019, 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_Mg(ScSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.90714318
_cell_length_b   7.90714318
_cell_length_c   7.90714318
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(ScSe2)2
_chemical_formula_sum   'Mg2 Sc4 Se8'
_cell_volume   349.57777225
_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
  Mg  Mg0  1  0.37500000  0.37500000  0.37500000  1.0
  Mg  Mg1  1  0.62500000  0.62500000  0.62500000  1.0
  Sc  Sc2  1  -0.00000000  -0.00000000  0.50000000  1.0
  Sc  Sc3  1  -0.00000000  0.50000000  0.00000000  1.0
  Sc  Sc4  1  0.50000000  -0.00000000  0.00000000  1.0
  Sc  Sc5  1  -0.00000000  -0.00000000  0.00000000  1.0
  Se  Se6  1  0.24266969  0.24266969  0.77198993  1.0
  Se  Se7  1  0.24266969  0.77198993  0.24266969  1.0
  Se  Se8  1  0.77198993  0.24266969  0.24266969  1.0
  Se  Se9  1  0.24266969  0.24266969  0.24266969  1.0
  Se  Se10  1  0.75733031  0.75733031  0.22801007  1.0
  Se  Se11  1  0.75733031  0.22801007  0.75733031  1.0
  Se  Se12  1  0.22801007  0.75733031  0.75733031  1.0
  Se  Se13  1  0.75733031  0.75733031  0.75733031  1.0

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