Li2CeP2

Elasticity Data ELA

MP-ID: mp-9912 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Li2CeP2

MP-ID

mp-9912

Elements

Sites

Density

3.6110

g/cm³

Volume

99.30

Å³

Cell a

4.1542

Cell b

4.1542

Cell c

6.6445

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

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 24)

2θ	d (Å)	I	hkl
13.33	6.6445	100.0	(0,0,0,1)
24.75	3.5977	38.4	(1,0,-1,0)
26.84	3.3222	6.1	(0,0,0,2)
28.21	3.1637	77.5	(1,0,-1,1)
28.21	3.1637	38.7	(1,-1,0,1)
36.82	2.4407	76.0	(1,0,-1,2)
40.74	2.2148	5.2	(0,0,0,3)
43.57	2.0771	11.9	(1,1,-2,0)
43.57	2.0771	23.8	(2,-1,-1,0)
45.77	1.9825	9.1	(1,1,-2,1)
45.77	1.9825	9.1	(1,-2,1,1)
45.77	1.9825	9.1	(2,-1,-1,1)
48.25	1.8861	9.9	(0,1,-1,3)
48.25	1.8861	19.7	(1,0,-1,3)
50.75	1.7988	1.9	(0,2,-2,0)
50.75	1.7988	3.9	(2,0,-2,0)
51.92	1.7612	2.3	(1,1,-2,2)
51.92	1.7612	2.3	(1,-2,1,2)
51.92	1.7612	2.3	(2,-1,-1,2)
52.72	1.7363	6.7	(0,2,-2,1)
52.72	1.7363	13.4	(2,0,-2,1)
55.30	1.6611	4.4	(0,0,0,4)
58.33	1.5818	6.5	(0,2,-2,2)
58.33	1.5818	13.1	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-1.14614

eV/atom

Energy/atom

-11.86978

eV/atom

Energy above Hull

0.0037

eV/atom

Uncorrected Energy

-11.8698

eV/atom

Volume/atom

19.86

Å³

c/a Ratio

1.5995

Electronic Properties

Metallic

Non-metal

Band Gap

0.828

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

57.891

GPa

G_VRH

35.063

GPa

Young's Modulus E

87.520

GPa

Poisson Ratio ν

0.248

Pugh Ratio K/G

1.651

Vickers Hardness Est.

5.912

GPa

Ductility

Ductile

Anisotropy

0.197

Lame λ

34.516

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.400

Element Family

Alkali-AlkEarth

Solute Fraction

0.600

Interstitial Fraction

0.400

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1970

Homogeneous Poisson ν

0.2480

Debye Temperature

380.1

Sound Velocity

3,458.7

m/s

Homogeneity

0.2480

Related Tasks

Related computation task IDs (4)

aaabnpuy aaaehlqw aaafaqmy aaagbmmo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9912

Reference Citation

The crystal structure and related material properties of Li2CeP2 were obtained from the Materials Project database (MP-ID: mp-9912, 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_Li2CeP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15420912
_cell_length_b   4.15420979
_cell_length_c   6.64447003
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998640
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CeP2
_chemical_formula_sum   'Li2 Ce1 P2'
_cell_volume   99.30424593
_cell_formula_units_Z   1
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
  Li  Li0  1  0.66666700  0.33333300  0.37852144  1.0
  Li  Li1  1  0.33333300  0.66666700  0.62147856  1.0
  Ce  Ce2  1  -0.00000000  -0.00000000  0.00000000  1.0
  P  P3  1  0.66666700  0.33333300  0.76884549  1.0
  P  P4  1  0.33333300  0.66666700  0.23115451  1.0

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