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MgSe

Elasticity Data ELA

MP-ID: mp-1018040 · Space group: P6_3mc (#186)

Basic Information

Formula
MgSe
MP-ID
mp-1018040
Elements
2
Sites
4
Density
3.2600
g/cm³
Volume
105.20
ų
Cell a
4.2216
Å
Cell b
4.2213
Å
Cell c
6.8167
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
24.35 3.6560 46.5 (1,-1,0,0)
24.35 3.6559 46.5 (1,0,-1,0)
24.35 3.6556 46.5 (0,1,-1,0)
26.15 3.4084 100.0 (0,0,0,2)
27.69 3.2219 72.5 (1,-1,0,1)
27.69 3.2218 72.5 (1,0,-1,1)
27.69 3.2216 72.5 (0,1,-1,1)
36.03 2.4930 21.2 (1,-1,0,2)
36.03 2.4930 21.2 (1,0,-1,2)
36.03 2.4929 21.2 (0,1,-1,2)
42.84 2.1108 39.9 (2,-1,-1,0)
42.85 2.1107 39.9 (1,-2,1,0)
42.85 2.1106 39.9 (1,1,-2,0)
47.09 1.9299 39.5 (1,-1,0,3)
47.09 1.9299 19.8 (1,0,-1,3)
47.09 1.9299 19.8 (1,0,-1,-3)
47.09 1.9298 39.5 (0,1,-1,3)
49.89 1.8280 6.3 (2,-2,0,0)
49.89 1.8279 6.3 (2,0,-2,0)
49.89 1.8278 6.3 (0,2,-2,0)
50.88 1.7945 30.9 (2,-1,-1,2)
50.89 1.7945 15.4 (1,-2,1,-2)
50.89 1.7945 15.4 (1,-2,1,2)
50.89 1.7944 15.4 (1,1,-2,2)
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Energy Properties

Formation Energy/atom
-1.47430
eV/atom
Energy/atom
-4.03749
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.7091
eV/atom
Volume/atom
26.30
ų
c/a Ratio
1.6147

Electronic Properties

Metallic
Non-metal
Band Gap
2.579
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
44.971
GPa
GVRH
16.917
GPa
Young's Modulus E
45.096
GPa
Poisson Ratio ν
0.333
Pugh Ratio K/G
2.658
Vickers Hardness Est.
0.333
GPa
Ductility
Brittle
Anisotropy
0.060
Lame λ
33.693
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0600
Homogeneous Poisson ν
0.3330
Debye Temperature
414.2
K
Sound Velocity
2,555.3
m/s
Homogeneity
0.3330

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1018040
Reference Citation

The crystal structure and related material properties of MgSe were obtained from the Materials Project database (MP-ID: mp-1018040, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_MgSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22160025
_cell_length_b   4.22133418
_cell_length_c   6.81671783
_cell_angle_alpha   89.99999272
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00430264
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSe
_chemical_formula_sum   'Mg2 Se2'
_cell_volume   105.19956857
_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  0.66668051  0.33333630  0.49831224  1.0
  Mg  Mg1  1  0.33331949  0.66666270  0.99831224  1.0
  Se  Se2  1  0.66668165  0.33336723  0.87668776  1.0
  Se  Se3  1  0.33331935  0.66663377  0.37668776  1.0
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