Er7Lu(Si4Mo3)4

高熵材料 HEA

MP-ID: mp-3293218 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Er7Lu(Si4Mo3)4

MP-ID

mp-3293218

Elements

Sites

Density

8.2550

g/cm³

Volume

592.69

Å³

Cell a

6.6924

Cell b

6.9024

Cell c

12.8307

α Angle

89.97

β Angle

90.00

γ Angle

89.99

Space Group

Point Group

Crystal System

Triclinic

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
13.80	6.4153	1.7	(0,0,2)
14.57	6.0797	6.8	(0,1,1)
14.58	6.0775	7.5	(0,1,-1)
18.46	4.8054	7.5	(1,1,0)
18.47	4.8041	7.5	(1,-1,0)
23.12	3.8466	10.2	(1,1,2)
23.13	3.8460	10.3	(1,-1,-2)
23.13	3.8455	11.2	(1,1,-2)
23.13	3.8449	11.1	(1,-1,2)
24.48	3.6363	38.2	(0,1,3)
24.49	3.6348	37.6	(0,1,-3)
25.82	3.4512	24.0	(0,2,0)
26.64	3.3462	35.7	(2,0,0)
27.81	3.2077	84.1	(0,0,4)
27.92	3.1953	9.6	(1,1,3)
27.93	3.1949	10.2	(1,-1,-3)
27.93	3.1943	9.5	(1,1,-3)
27.93	3.1939	10.3	(1,-1,3)
29.11	3.0677	12.7	(1,2,0)
29.12	3.0670	12.1	(1,-2,0)
29.38	3.0399	15.7	(0,2,2)
29.39	3.0388	14.9	(0,2,-2)
29.67	3.0113	15.3	(2,1,0)
29.67	3.0107	15.1	(2,-1,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.71802

eV/atom

Energy/atom

-20.96252

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.9625

eV/atom

Volume/atom

16.46

Å³

c/a Ratio

1.9172

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

1.1446

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5161

J/mol·K

Ω Parameter

1.1342

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.294%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3388

smaller = more stable mixing

VEC

6.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.778

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjqg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293218

Reference Citation

The crystal structure and related material properties of Er7Lu(Si4Mo3)4 were obtained from the Materials Project database (MP-ID: mp-3293218, 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_Er7Lu(Si4Mo3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69240905
_cell_length_b   6.90237044
_cell_length_c   12.83066546
_cell_angle_alpha   89.97499137
_cell_angle_beta   90.00062236
_cell_angle_gamma   89.98502645
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er7Lu(Si4Mo3)4
_chemical_formula_sum   'Er7 Lu1 Si16 Mo12'
_cell_volume   592.69309304
_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
  Er  Er0  1  0.49839999  0.33238544  0.09428829  1.0
  Er  Er1  1  0.99844129  0.16754015  0.40578786  1.0
  Er  Er2  1  0.50171556  0.66744782  0.59423538  1.0
  Er  Er3  1  0.00143658  0.83246164  0.90618870  1.0
  Er  Er4  1  0.50150071  0.66768309  0.90610209  1.0
  Er  Er5  1  0.00161478  0.83240961  0.59423104  1.0
  Er  Er6  1  0.49833376  0.33243272  0.40533949  1.0
  Lu  Lu7  1  0.99770318  0.16797409  0.09452335  1.0
  Si  Si8  1  0.65885393  0.04093408  0.54664186  1.0
  Si  Si9  1  0.15874153  0.45858284  0.95372329  1.0
  Si  Si10  1  0.33972090  0.96012500  0.04697303  1.0
  Si  Si11  1  0.84115568  0.54094275  0.45311370  1.0
  Si  Si12  1  0.34129840  0.95903742  0.45303096  1.0
  Si  Si13  1  0.84158501  0.53967229  0.04700956  1.0
  Si  Si14  1  0.65911093  0.04092361  0.95375834  1.0
  Si  Si15  1  0.15894129  0.45914335  0.54662863  1.0
  Si  Si16  1  0.53539173  0.36581235  0.75017731  1.0
  Si  Si17  1  0.03529801  0.13384546  0.75005360  1.0
  Si  Si18  1  0.46476520  0.63424978  0.24980101  1.0
  Si  Si19  1  0.96504115  0.86687316  0.24953345  1.0
  Si  Si20  1  0.80168250  0.62805966  0.75026152  1.0
  Si  Si21  1  0.30149846  0.87157580  0.75014589  1.0
  Si  Si22  1  0.19766977  0.37102869  0.24939464  1.0
  Si  Si23  1  0.69930590  0.12850501  0.24952127  1.0
  Mo  Mo24  1  0.83075707  0.33252841  0.62438055  1.0
  Mo  Mo25  1  0.33039548  0.16745542  0.87596360  1.0
  Mo  Mo26  1  0.16935922  0.66761115  0.12418042  1.0
  Mo  Mo27  1  0.66964399  0.83279994  0.37543382  1.0
  Mo  Mo28  1  0.16925680  0.66748621  0.37538637  1.0
  Mo  Mo29  1  0.66980062  0.83295019  0.12399953  1.0
  Mo  Mo30  1  0.83101577  0.33192950  0.87616386  1.0
  Mo  Mo31  1  0.33071777  0.16733593  0.62430118  1.0
  Mo  Mo32  1  0.66560101  0.99710578  0.75019046  1.0
  Mo  Mo33  1  0.16573672  0.50261707  0.75011924  1.0
  Mo  Mo34  1  0.33408486  0.00352984  0.24964051  1.0
  Mo  Mo35  1  0.83442543  0.49700672  0.24977623  1.0

Get direct link