Lu8Ta11Si16Mo

高熵材料 HEA

MP-ID: mp-3293418 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Lu8Ta11Si16Mo

MP-ID

mp-3293418

Elements

Sites

Density

10.5851

g/cm³

Volume

617.38

Å³

Cell a

6.7485

Cell b

6.9567

Cell c

13.1504

α Angle

90.05

β Angle

89.96

γ Angle

89.97

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
6.72	13.1504	4.7	(0,0,1)
12.72	6.9567	1.5	(0,1,0)
13.12	6.7485	1.4	(1,0,0)
13.47	6.5752	16.8	(0,0,2)
14.40	6.1517	7.0	(0,1,-1)
14.41	6.1469	12.1	(0,1,1)
14.75	6.0060	1.1	(1,0,1)
14.76	6.0022	1.2	(1,0,-1)
18.32	4.8427	3.6	(1,-1,0)
19.53	4.5464	1.7	(1,1,-1)
19.53	4.5461	5.7	(1,1,1)
19.53	4.5461	4.3	(1,-1,1)
19.54	4.5425	7.0	(1,-1,-1)
22.79	3.9015	18.9	(1,-1,2)
22.80	3.9007	15.1	(1,1,-2)
22.80	3.9003	14.7	(1,1,2)
22.82	3.8970	10.3	(1,-1,-2)
23.99	3.7102	6.8	(0,1,-3)
24.01	3.7071	8.3	(0,1,3)
25.61	3.4783	23.7	(0,2,0)
26.41	3.3743	6.0	(2,0,0)
27.12	3.2876	82.3	(0,0,4)
27.28	3.2690	2.5	(2,0,1)
27.29	3.2678	1.3	(2,0,-1)

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Energy Properties

Formation Energy/atom

-0.80376

eV/atom

Energy/atom

-28.73713

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.7371

eV/atom

Volume/atom

17.15

Å³

c/a Ratio

1.9486

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

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

1.1565

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6149

J/mol·K

Ω Parameter

0.7598

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.331%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2719

smaller = more stable mixing

VEC

3.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.642

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8342

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjxy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293418

Reference Citation

The crystal structure and related material properties of Lu8Ta11Si16Mo were obtained from the Materials Project database (MP-ID: mp-3293418, 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_Lu8Ta11Si16Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74849992
_cell_length_b   6.95669253
_cell_length_c   13.15042356
_cell_angle_alpha   90.05391825
_cell_angle_beta   89.95524184
_cell_angle_gamma   89.97218399
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu8Ta11Si16Mo
_chemical_formula_sum   'Lu8 Ta11 Si16 Mo1'
_cell_volume   617.37554198
_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
  Lu  Lu0  1  0.50196540  0.32821289  0.09574862  1.0
  Lu  Lu1  1  0.00083239  0.17237498  0.40392587  1.0
  Lu  Lu2  1  0.49805298  0.67260566  0.59536456  1.0
  Lu  Lu3  1  0.99853515  0.82880340  0.90402866  1.0
  Lu  Lu4  1  0.49793448  0.67161111  0.90366554  1.0
  Lu  Lu5  1  0.99829028  0.82806623  0.59564475  1.0
  Lu  Lu6  1  0.50124957  0.32790606  0.40549600  1.0
  Lu  Lu7  1  0.00181015  0.17220192  0.09605060  1.0
  Ta  Ta8  1  0.83905885  0.32460674  0.62470100  1.0
  Ta  Ta9  1  0.33738903  0.17580425  0.87403797  1.0
  Ta  Ta10  1  0.16301047  0.67607075  0.12518117  1.0
  Ta  Ta11  1  0.66062315  0.82497710  0.37552845  1.0
  Ta  Ta12  1  0.16458017  0.67606678  0.37626159  1.0
  Ta  Ta13  1  0.66288557  0.82407819  0.12528638  1.0
  Ta  Ta14  1  0.83757052  0.32325482  0.87348819  1.0
  Ta  Ta15  1  0.66368258  0.00822870  0.74909424  1.0
  Ta  Ta16  1  0.16274267  0.49212485  0.74918086  1.0
  Ta  Ta17  1  0.33687925  0.99321655  0.25058803  1.0
  Ta  Ta18  1  0.83702374  0.50801490  0.25036292  1.0
  Si  Si19  1  0.66277477  0.03625099  0.54134630  1.0
  Si  Si20  1  0.16552223  0.46511909  0.95967107  1.0
  Si  Si21  1  0.33434604  0.96563531  0.04019604  1.0
  Si  Si22  1  0.83502957  0.53499060  0.45952067  1.0
  Si  Si23  1  0.33287093  0.96695615  0.46159066  1.0
  Si  Si24  1  0.83474901  0.53436690  0.04007613  1.0
  Si  Si25  1  0.66527767  0.03464758  0.95986036  1.0
  Si  Si26  1  0.16670156  0.46132176  0.54151962  1.0
  Si  Si27  1  0.53877945  0.37976267  0.74780919  1.0
  Si  Si28  1  0.04354102  0.11828254  0.74858656  1.0
  Si  Si29  1  0.45927676  0.61793232  0.25018278  1.0
  Si  Si30  1  0.95927860  0.88162559  0.25067742  1.0
  Si  Si31  1  0.79570040  0.63021840  0.74982538  1.0
  Si  Si32  1  0.29746386  0.86998322  0.74973452  1.0
  Si  Si33  1  0.20404116  0.36960607  0.25033234  1.0
  Si  Si34  1  0.70343434  0.13133320  0.24997580  1.0
  Mo  Mo35  1  0.33709724  0.17374070  0.62545676  1.0

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