CuP2

Elasticity Data ELA

MP-ID: mp-927 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

CuP2

MP-ID

mp-927

Elements

Sites

Density

4.3656

g/cm³

Volume

190.94

Å³

Cell a

4.7834

Cell b

5.7666

Cell c

7.4979

α Angle

112.60

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

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
16.66	5.3227	6.6	(0,1,-1)
22.60	3.9352	34.0	(1,0,1)
25.03	3.5581	5.1	(1,1,0)
25.74	3.4611	7.3	(0,0,2)
31.07	2.8782	47.0	(1,1,1)
31.08	2.8777	100.0	(1,1,-2)
31.92	2.8040	2.7	(1,0,2)
33.67	2.6619	16.5	(0,2,0)
33.68	2.6614	6.1	(0,2,-2)
35.98	2.4958	2.1	(0,1,-3)
36.38	2.4694	14.0	(1,2,-1)
37.61	2.3917	4.6	(2,0,0)
38.71	2.3260	5.0	(1,2,0)
39.88	2.2606	2.5	(2,0,1)
40.77	2.2131	20.0	(1,1,2)
41.39	2.1816	6.2	(2,1,-1)
45.10	2.0104	10.6	(1,2,1)
45.52	1.9927	5.6	(2,1,1)
46.13	1.9676	12.1	(2,0,2)
47.77	1.9040	3.6	(0,3,-1)
48.67	1.8709	8.3	(0,1,3)
49.52	1.8408	13.2	(2,2,-1)
50.67	1.8018	12.5	(0,2,2)
50.68	1.8013	15.0	(0,2,-4)

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Energy Properties

Formation Energy/atom

-0.15631

eV/atom

Energy/atom

-9.77329

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.7733

eV/atom

Volume/atom

15.91

Å³

c/a Ratio

1.5675

Electronic Properties

Metallic

Non-metal

Band Gap

0.837

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

87.682

GPa

G_VRH

51.586

GPa

Young's Modulus E

129.384

GPa

Poisson Ratio ν

0.254

Pugh Ratio K/G

1.700

Vickers Hardness Est.

7.797

GPa

Ductility

Ductile

Anisotropy

0.560

Lame λ

53.291

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

P · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5600

Homogeneous Poisson ν

0.2540

Debye Temperature

451.8

Sound Velocity

3,818.1

m/s

Homogeneity

0.2540

Related Tasks

Related computation task IDs (6)

aaacmxzk aaadmxfz aaaelgtt aaaetxwz aaaezmnp aaafxdhx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-927

Reference Citation

The crystal structure and related material properties of CuP2 were obtained from the Materials Project database (MP-ID: mp-927, 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_CuP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78337532
_cell_length_b   5.76654591
_cell_length_c   7.49791675
_cell_angle_alpha   112.60047173
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuP2
_chemical_formula_sum   'Cu4 P8'
_cell_volume   190.93693188
_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
  Cu  Cu0  1  0.04048855  0.77427506  0.91845882  1.0
  Cu  Cu1  1  0.54048855  0.72572494  0.58154118  1.0
  Cu  Cu2  1  0.95951145  0.22572494  0.08154118  1.0
  Cu  Cu3  1  0.45951145  0.27427506  0.41845882  1.0
  P  P4  1  0.38393146  0.67330889  0.08040032  1.0
  P  P5  1  0.88393146  0.82669111  0.41959968  1.0
  P  P6  1  0.61606854  0.32669111  0.91959968  1.0
  P  P7  1  0.11606854  0.17330889  0.58040032  1.0
  P  P8  1  0.78035616  0.45381907  0.69971911  1.0
  P  P9  1  0.28035616  0.04618093  0.80028089  1.0
  P  P10  1  0.21964384  0.54618093  0.30028089  1.0
  P  P11  1  0.71964384  0.95381907  0.19971911  1.0

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