LiTiPO5

Elasticity Data ELA

MP-ID: mp-6668 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

LiTiPO5

MP-ID

mp-6668

Elements

Sites

Density

3.2642

g/cm³

Volume

337.34

Å³

Cell a

6.3734

Cell b

7.2146

Cell c

7.3364

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

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
17.24	5.1440	14.9	(0,1,1)
18.58	4.7765	21.6	(1,1,0)
22.21	4.0029	8.7	(1,1,1)
24.26	3.6682	2.6	(0,0,2)
24.68	3.6073	21.5	(0,2,0)
27.27	3.2698	100.0	(0,1,2)
27.55	3.2371	27.9	(0,2,1)
28.00	3.1867	66.0	(2,0,0)
30.73	2.9093	7.8	(1,1,2)
30.98	2.8862	15.8	(1,2,1)
33.07	2.7090	14.1	(2,1,1)
34.88	2.5720	4.6	(0,2,2)
37.38	2.4057	3.4	(2,0,2)
39.49	2.2822	6.0	(2,1,2)
39.69	2.2710	20.9	(2,2,1)
40.07	2.2500	12.4	(1,3,0)
41.48	2.1768	2.8	(1,1,3)
42.00	2.1511	5.4	(1,3,1)
44.45	2.0379	13.9	(3,1,0)
44.77	2.0242	3.2	(0,2,3)
45.08	2.0112	9.6	(0,3,2)
45.31	2.0014	1.0	(2,2,2)
46.23	1.9636	1.0	(3,1,1)
47.40	1.9180	1.5	(1,3,2)

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Energy Properties

Formation Energy/atom

-3.04620

eV/atom

Energy/atom

-8.04116

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.6118

eV/atom

Volume/atom

10.54

Å³

c/a Ratio

1.1511

Electronic Properties

Metallic

Non-metal

Band Gap

3.059

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

97.252

GPa

G_VRH

58.853

GPa

Young's Modulus E

146.922

GPa

Poisson Ratio ν

0.248

Pugh Ratio K/G

1.652

Vickers Hardness Est.

9.054

GPa

Ductility

Ductile

Anisotropy

0.646

Lame λ

58.017

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.125

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.6460

Homogeneous Poisson ν

0.2480

Debye Temperature

796.9

Sound Velocity

4,713.1

m/s

Homogeneity

0.2480

Related Tasks

Related computation task IDs (3)

aaabmbsw aaadjvwm aaaeaoxr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6668

Reference Citation

The crystal structure and related material properties of LiTiPO5 were obtained from the Materials Project database (MP-ID: mp-6668, 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_LiTiPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37336714
_cell_length_b   7.21456543
_cell_length_c   7.33644242
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiPO5
_chemical_formula_sum   'Li4 Ti4 P4 O20'
_cell_volume   337.33750358
_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
  Li  Li0  1  0.00000000  -0.00000000  -0.00000000  1.0
  Li  Li1  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li2  1  0.00000000  0.50000000  0.50000000  1.0
  Li  Li3  1  0.50000000  -0.00000000  -0.00000000  1.0
  Ti  Ti4  1  0.75000000  0.27870626  0.83591350  1.0
  Ti  Ti5  1  0.25000000  0.72129374  0.16408650  1.0
  Ti  Ti6  1  0.25000000  0.77870626  0.66408650  1.0
  Ti  Ti7  1  0.75000000  0.22129374  0.33591350  1.0
  P  P8  1  0.25000000  0.37020209  0.87404411  1.0
  P  P9  1  0.75000000  0.62979791  0.12595589  1.0
  P  P10  1  0.75000000  0.87020209  0.62595589  1.0
  P  P11  1  0.25000000  0.12979791  0.37404411  1.0
  O  O12  1  0.94329678  0.74537725  0.62843247  1.0
  O  O13  1  0.55670322  0.75462275  0.12843247  1.0
  O  O14  1  0.05670322  0.24537725  0.87156753  1.0
  O  O15  1  0.44329678  0.25462275  0.37156753  1.0
  O  O16  1  0.05670322  0.25462275  0.37156753  1.0
  O  O17  1  0.55670322  0.74537725  0.62843247  1.0
  O  O18  1  0.94329678  0.75462275  0.12843247  1.0
  O  O19  1  0.44329678  0.24537725  0.87156753  1.0
  O  O20  1  0.75000000  0.15538806  0.10848282  1.0
  O  O21  1  0.25000000  0.84461194  0.89151718  1.0
  O  O22  1  0.25000000  0.65538806  0.39151718  1.0
  O  O23  1  0.75000000  0.34461194  0.60848282  1.0
  O  O24  1  0.75000000  0.99761010  0.79393204  1.0
  O  O25  1  0.25000000  0.00238990  0.20606796  1.0
  O  O26  1  0.25000000  0.49761010  0.70606796  1.0
  O  O27  1  0.75000000  0.50238990  0.29393204  1.0
  O  O28  1  0.25000000  0.48453421  0.04943987  1.0
  O  O29  1  0.75000000  0.51546579  0.95056013  1.0
  O  O30  1  0.75000000  0.98453421  0.45056013  1.0
  O  O31  1  0.25000000  0.01546579  0.54943987  1.0

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