LiPr2(TmSi2)2

高熵材料 HEA

MP-ID: mp-3295554 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

LiPr2(TmSi2)2

MP-ID

mp-3295554

Elements

Sites

Density

5.9546

g/cm³

Volume

824.29

Å³

Cell a

7.1919

Cell b

7.7237

Cell c

14.8393

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
11.93	7.4197	7.1	(0,0,2)
12.92	6.8512	11.2	(0,1,1)
16.84	5.2634	1.6	(1,1,0)
17.88	4.9606	24.9	(1,1,1)
23.03	3.8618	46.3	(0,2,0)
23.99	3.7098	83.6	(0,0,4)
24.76	3.5960	1.5	(2,0,0)
25.49	3.4948	32.7	(2,0,1)
26.19	3.4024	26.4	(1,2,0)
26.88	3.3163	37.0	(1,2,1)
27.36	3.2600	13.3	(2,1,0)
27.57	3.2359	2.0	(2,0,2)
28.02	3.1840	57.4	(2,1,1)
29.46	3.0323	1.2	(1,1,4)
30.74	2.9086	23.2	(2,0,3)
31.93	2.8032	73.5	(1,2,3)
32.31	2.7704	11.6	(0,1,5)
32.91	2.7220	100.0	(2,1,3)
33.50	2.6754	60.1	(0,2,4)
34.07	2.6317	1.8	(2,2,0)
34.62	2.5913	18.3	(2,2,1)
34.70	2.5852	6.4	(1,1,5)
34.74	2.5820	1.1	(2,0,4)
35.81	2.5075	43.0	(1,2,4)

Get direct link

Energy Properties

Formation Energy/atom

-0.79911

eV/atom

Energy/atom

-19.30264

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.3026

eV/atom

Volume/atom

22.90

Å³

c/a Ratio

2.0633

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0098

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2730

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5840

J/mol·K

Ω Parameter

4.3836

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.086%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3810

smaller = more stable mixing

VEC

5.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.556

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfncc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295554

Reference Citation

The crystal structure and related material properties of LiPr2(TmSi2)2 were obtained from the Materials Project database (MP-ID: mp-3295554, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_LiPr2(TmSi2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19190364
_cell_length_b   7.72365653
_cell_length_c   14.83930629
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPr2(TmSi2)2
_chemical_formula_sum   'Li4 Pr8 Tm8 Si16'
_cell_volume   824.29072183
_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  0.65526247  0.99272869  0.75000000  1.0
  Li  Li1  1  0.84473753  0.49272869  0.25000000  1.0
  Li  Li2  1  0.34473753  0.00727131  0.25000000  1.0
  Li  Li3  1  0.15526247  0.50727131  0.75000000  1.0
  Pr  Pr4  1  0.02207768  0.18348758  0.39671116  1.0
  Pr  Pr5  1  0.52207768  0.31651242  0.39671116  1.0
  Pr  Pr6  1  0.47792232  0.68348758  0.89671116  1.0
  Pr  Pr7  1  0.47792232  0.68348758  0.60328884  1.0
  Pr  Pr8  1  0.97792232  0.81651242  0.60328884  1.0
  Pr  Pr9  1  0.97792232  0.81651242  0.89671116  1.0
  Pr  Pr10  1  0.52207768  0.31651242  0.10328884  1.0
  Pr  Pr11  1  0.02207768  0.18348758  0.10328884  1.0
  Tm  Tm12  1  0.32801590  0.18159278  0.62553657  1.0
  Tm  Tm13  1  0.67198410  0.81840722  0.37446343  1.0
  Tm  Tm14  1  0.17198410  0.68159278  0.37446343  1.0
  Tm  Tm15  1  0.82801590  0.31840722  0.87446343  1.0
  Tm  Tm16  1  0.82801590  0.31840722  0.62553657  1.0
  Tm  Tm17  1  0.32801590  0.18159278  0.87446343  1.0
  Tm  Tm18  1  0.17198410  0.68159278  0.12553657  1.0
  Tm  Tm19  1  0.67198410  0.81840722  0.12553657  1.0
  Si  Si20  1  0.27487627  0.89166771  0.75000000  1.0
  Si  Si21  1  0.46942134  0.60373507  0.25000000  1.0
  Si  Si22  1  0.03057866  0.10373507  0.75000000  1.0
  Si  Si23  1  0.53057866  0.39626493  0.75000000  1.0
  Si  Si24  1  0.15019056  0.46463654  0.53420153  1.0
  Si  Si25  1  0.96942134  0.89626493  0.25000000  1.0
  Si  Si26  1  0.72512373  0.10833229  0.25000000  1.0
  Si  Si27  1  0.84980944  0.53536346  0.03420153  1.0
  Si  Si28  1  0.34980944  0.96463654  0.03420153  1.0
  Si  Si29  1  0.15019056  0.46463654  0.96579847  1.0
  Si  Si30  1  0.65019056  0.03536346  0.53420153  1.0
  Si  Si31  1  0.34980944  0.96463654  0.46579847  1.0
  Si  Si32  1  0.84980944  0.53536346  0.46579847  1.0
  Si  Si33  1  0.77487627  0.60833229  0.75000000  1.0
  Si  Si34  1  0.22512373  0.39166771  0.25000000  1.0
  Si  Si35  1  0.65019056  0.03536346  0.96579847  1.0

Get direct link