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MgCuP

Elasticity Data ELA

MP-ID: mp-7352 · Space group: Pnma (#62)

Basic Information

Formula
MgCuP
MP-ID
mp-7352
Elements
3
Sites
12
Density
4.4945
g/cm³
Volume
175.60
ų
Cell a
3.8239
Å
Cell b
6.4951
Å
Cell c
7.0705
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.55 4.7832 100.0 (0,1,1)
25.19 3.5352 23.6 (0,0,2)
26.50 3.3635 22.0 (1,0,1)
27.46 3.2475 1.7 (0,2,0)
28.75 3.1051 1.7 (0,1,2)
29.92 2.9868 24.1 (1,1,1)
30.29 2.9511 6.9 (0,2,1)
36.29 2.4753 93.9 (1,2,0)
37.30 2.4105 84.2 (1,1,2)
37.61 2.3916 5.1 (0,2,2)
38.54 2.3363 49.5 (1,2,1)
40.73 2.2155 20.1 (0,1,3)
43.73 2.0701 31.0 (0,3,1)
44.69 2.0277 30.9 (1,2,2)
45.19 2.0064 72.6 (1,0,3)
47.43 1.9170 26.4 (1,1,3)
47.56 1.9119 54.8 (2,0,0)
47.68 1.9075 29.8 (0,2,3)
49.36 1.8463 33.4 (0,3,2)
50.11 1.8205 40.7 (1,3,1)
51.47 1.7754 13.0 (2,1,1)
51.72 1.7676 3.0 (0,0,4)
53.70 1.7069 3.3 (1,2,3)
53.74 1.7056 8.2 (0,1,4)
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Energy Properties

Formation Energy/atom
-0.41913
eV/atom
Energy/atom
-4.13418
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.5026
eV/atom
Volume/atom
14.63
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.019
eV
Direct Gap
No
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
91.308
GPa
GVRH
48.485
GPa
Young's Modulus E
123.581
GPa
Poisson Ratio ν
0.274
Pugh Ratio K/G
1.883
Vickers Hardness Est.
6.236
GPa
Ductility
Brittle
Anisotropy
0.327
Lame λ
58.985
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.333

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3270
Homogeneous Poisson ν
0.2740
Debye Temperature
445.0
K
Sound Velocity
3,657.0
m/s
Homogeneity
0.2740

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7352
Reference Citation

The crystal structure and related material properties of MgCuP were obtained from the Materials Project database (MP-ID: mp-7352, 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_MgCuP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.82388056
_cell_length_b   6.49505256
_cell_length_c   7.07046514
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCuP
_chemical_formula_sum   'Mg4 Cu4 P4'
_cell_volume   175.60423027
_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
  Mg  Mg0  1  0.75000000  0.46904133  0.31838746  1.0
  Mg  Mg1  1  0.25000000  0.53095867  0.68161254  1.0
  Mg  Mg2  1  0.75000000  0.96904133  0.18161254  1.0
  Mg  Mg3  1  0.25000000  0.03095767  0.81838746  1.0
  Cu  Cu4  1  0.25000000  0.12787266  0.43766122  1.0
  Cu  Cu5  1  0.25000000  0.62787266  0.06233878  1.0
  Cu  Cu6  1  0.75000000  0.37212734  0.93766122  1.0
  Cu  Cu7  1  0.75000000  0.87212734  0.56233878  1.0
  P  P8  1  0.75000000  0.24570611  0.62044370  1.0
  P  P9  1  0.25000000  0.25429389  0.12044370  1.0
  P  P10  1  0.25000000  0.75429389  0.37955630  1.0
  P  P11  1  0.75000000  0.74570611  0.87955630  1.0
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