Li4Ti4V4CrO18

高熵材料 HEA

MP-ID: mp-884288 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

Li4Ti4V4CrO18

MP-ID

mp-884288

Elements

Sites

Density

3.7133

g/cm³

Volume

682.39

Å³

Cell a

2.9723

Cell b

9.1407

Cell c

25.1166

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
7.04	12.5583	5.9	(0,0,2)
10.30	8.5895	19.9	(0,1,1)
11.98	7.3903	7.6	(0,1,2)
14.10	6.2792	11.7	(0,0,4)
14.35	6.1739	16.4	(0,1,3)
17.13	5.1756	100.0	(0,1,4)
19.42	4.5703	53.1	(0,2,0)
19.74	4.4965	58.4	(0,2,1)
20.17	4.4023	53.0	(0,1,5)
22.16	4.0115	9.4	(0,2,3)
23.37	3.8060	13.1	(0,1,6)
26.36	3.3805	1.8	(0,2,5)
28.43	3.1396	11.7	(0,0,8)
30.10	2.9693	1.2	(0,1,8)
31.24	2.8632	4.4	(0,3,3)
32.47	2.7576	1.8	(1,1,2)
33.46	2.6781	1.6	(1,1,3)
34.43	2.6051	50.5	(0,3,5)
34.81	2.5775	7.9	(1,1,4)
35.75	2.5117	28.2	(0,0,10)
36.05	2.4917	29.4	(1,2,0)
36.23	2.4795	9.5	(1,2,1)
36.47	2.4634	5.7	(0,3,6)
36.47	2.4634	70.9	(1,1,5)

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Energy Properties

Formation Energy/atom

-2.79974

eV/atom

Energy/atom

-8.42134

eV/atom

Energy above Hull

0.0881

eV/atom

Uncorrected Energy

-7.7386

eV/atom

Volume/atom

11.01

Å³

c/a Ratio

8.4502

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.029310

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.581

Element Family

Metalloid-Nonmetal

Solute Fraction

0.419

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2191

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1354

J/mol·K

Ω Parameter

0.1154

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.613%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0213

smaller = more stable mixing

VEC

3.806

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-60.860

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7575

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedfor

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-884288

Reference Citation

The crystal structure and related material properties of Li4Ti4V4CrO18 were obtained from the Materials Project database (MP-ID: mp-884288, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li4Ti4V4CrO18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97230600
_cell_length_b   9.14066900
_cell_length_c   25.11660200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti4V4CrO18
_chemical_formula_sum   'Li8 Ti8 V8 Cr2 O36'
_cell_volume   682.38957685
_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
  Li  Li0  1  0.00000000  0.19686000  0.99100100  1.0
  Li  Li1  1  0.00000000  0.20099300  0.19276800  1.0
  Li  Li2  1  0.00000000  0.29900700  0.69276800  1.0
  Li  Li3  1  0.00000000  0.30314000  0.49100100  1.0
  Li  Li4  1  0.00000000  0.69686000  0.50899900  1.0
  Li  Li5  1  0.00000000  0.70099300  0.30723200  1.0
  Li  Li6  1  0.00000000  0.79900700  0.80723200  1.0
  Li  Li7  1  0.00000000  0.80314000  0.00899900  1.0
  Ti  Ti8  1  0.00000000  0.99753700  0.10136800  1.0
  Ti  Ti9  1  0.50000000  0.14710600  0.80522200  1.0
  Ti  Ti10  1  0.50000000  0.35289400  0.30522200  1.0
  Ti  Ti11  1  0.00000000  0.50246300  0.60136800  1.0
  Ti  Ti12  1  0.00000000  0.49753700  0.39863200  1.0
  Ti  Ti13  1  0.50000000  0.64710600  0.69477800  1.0
  Ti  Ti14  1  0.50000000  0.85289400  0.19477800  1.0
  Ti  Ti15  1  0.00000000  0.00246300  0.89863200  1.0
  V  V16  1  0.00000000  0.01137700  0.31243300  1.0
  V  V17  1  0.50000000  0.14773700  0.58580800  1.0
  V  V18  1  0.50000000  0.35226300  0.08580800  1.0
  V  V19  1  0.00000000  0.48862300  0.81243300  1.0
  V  V20  1  0.00000000  0.51137700  0.18756700  1.0
  V  V21  1  0.50000000  0.64773700  0.91419200  1.0
  V  V22  1  0.50000000  0.85226300  0.41419200  1.0
  V  V23  1  0.00000000  0.98862300  0.68756700  1.0
  Cr  Cr24  1  0.00000000  0.00000000  0.50000000  1.0
  Cr  Cr25  1  0.00000000  0.50000000  0.00000000  1.0
  O  O26  1  0.00000000  0.99126600  0.41856000  1.0
  O  O27  1  0.00000000  0.00873400  0.58144000  1.0
  O  O28  1  0.50000000  0.05974000  0.94192700  1.0
  O  O29  1  0.50000000  0.04745400  0.15839000  1.0
  O  O30  1  0.50000000  0.12632400  0.66458600  1.0
  O  O31  1  0.00000000  0.10083100  0.75672200  1.0
  O  O32  1  0.50000000  0.14911600  0.50537300  1.0
  O  O33  1  0.50000000  0.14430200  0.28914700  1.0
  O  O34  1  0.00000000  0.18415500  0.85562300  1.0
  O  O35  1  0.00000000  0.20192200  0.08282600  1.0
  O  O36  1  0.00000000  0.29807800  0.58282600  1.0
  O  O37  1  0.00000000  0.31584500  0.35562300  1.0
  O  O38  1  0.50000000  0.35569800  0.78914700  1.0
  O  O39  1  0.50000000  0.35088400  0.00537300  1.0
  O  O40  1  0.00000000  0.39916900  0.25672200  1.0
  O  O41  1  0.50000000  0.37367600  0.16458600  1.0
  O  O42  1  0.50000000  0.45254600  0.65839000  1.0
  O  O43  1  0.50000000  0.44026000  0.44192700  1.0
  O  O44  1  0.00000000  0.49126600  0.08144000  1.0
  O  O45  1  0.00000000  0.50873400  0.91856000  1.0
  O  O46  1  0.50000000  0.55974000  0.55807300  1.0
  O  O47  1  0.50000000  0.54745400  0.34161000  1.0
  O  O48  1  0.50000000  0.62632400  0.83541400  1.0
  O  O49  1  0.00000000  0.60083100  0.74327800  1.0
  O  O50  1  0.50000000  0.64911600  0.99462700  1.0
  O  O51  1  0.50000000  0.64430200  0.21085300  1.0
  O  O52  1  0.00000000  0.68415500  0.64437700  1.0
  O  O53  1  0.00000000  0.70192200  0.41717400  1.0
  O  O54  1  0.00000000  0.79807800  0.91717400  1.0
  O  O55  1  0.00000000  0.81584500  0.14437700  1.0
  O  O56  1  0.50000000  0.85569800  0.71085300  1.0
  O  O57  1  0.50000000  0.85088400  0.49462700  1.0
  O  O58  1  0.00000000  0.89916900  0.24327800  1.0
  O  O59  1  0.50000000  0.87367600  0.33541400  1.0
  O  O60  1  0.50000000  0.95254600  0.84161000  1.0
  O  O61  1  0.50000000  0.94026000  0.05807300  1.0

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