Tm7Hf(Nb3Si4)4

高熵材料 HEA

MP-ID: mp-3295644 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Tm7Hf(Nb3Si4)4

MP-ID

mp-3295644

Elements

Sites

Density

7.6941

g/cm³

Volume

631.34

Å³

Cell a

6.9883

Cell b

6.9917

Cell c

12.9215

α Angle

90.01

β Angle

90.09

γ Angle

89.95

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
17.94	4.9447	11.5	(1,1,0)
17.95	4.9406	10.2	(1,-1,0)
18.70	4.7456	1.1	(0,1,-2)
18.70	4.7444	1.4	(0,1,2)
19.21	4.6202	20.0	(1,1,-1)
19.23	4.6162	19.0	(1,-1,-1)
19.23	4.6161	17.0	(1,1,1)
19.24	4.6133	19.1	(1,-1,1)
22.63	3.9292	2.4	(1,1,-2)
22.65	3.9264	3.1	(1,-1,-2)
22.66	3.9242	2.9	(1,1,2)
22.67	3.9227	2.4	(1,-1,2)
24.26	3.6693	9.9	(1,0,-3)
24.27	3.6676	8.8	(0,1,-3)
24.27	3.6667	9.3	(0,1,3)
24.29	3.6640	9.2	(1,0,3)
25.48	3.4958	10.9	(0,2,0)
25.49	3.4941	11.0	(2,0,0)
26.41	3.3747	22.1	(0,2,-1)
26.41	3.3744	22.2	(2,0,-1)
26.41	3.3743	21.9	(0,2,1)
26.44	3.3716	21.3	(2,0,1)
27.44	3.2499	22.0	(1,1,-3)
27.46	3.2482	21.4	(1,-1,-3)

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Energy Properties

Formation Energy/atom

-0.87881

eV/atom

Energy/atom

-21.10625

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.1063

eV/atom

Volume/atom

17.54

Å³

c/a Ratio

1.8490

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0039

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

1.1446

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5161

J/mol·K

Ω Parameter

0.6129

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.986%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2512

smaller = more stable mixing

VEC

6.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.444

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnfo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295644

Reference Citation

The crystal structure and related material properties of Tm7Hf(Nb3Si4)4 were obtained from the Materials Project database (MP-ID: mp-3295644, 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_Tm7Hf(Nb3Si4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98827290
_cell_length_b   6.99165953
_cell_length_c   12.92145076
_cell_angle_alpha   90.01442475
_cell_angle_beta   90.09259649
_cell_angle_gamma   89.95139781
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm7Hf(Nb3Si4)4
_chemical_formula_sum   'Tm7 Hf1 Nb12 Si16'
_cell_volume   631.33616525
_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
  Tm  Tm0  1  0.99857380  0.33919931  0.21865842  1.0
  Tm  Tm1  1  0.99998831  0.65905111  0.71739693  1.0
  Tm  Tm2  1  0.15834852  0.49948961  0.46638666  1.0
  Tm  Tm3  1  0.50072990  0.84157471  0.03220398  1.0
  Tm  Tm4  1  0.84108111  0.50052478  0.96840838  1.0
  Tm  Tm5  1  0.49909009  0.15895286  0.53150330  1.0
  Tm  Tm6  1  0.34062508  0.99979140  0.78229850  1.0
  Hf  Hf7  1  0.65530520  0.99248928  0.28376590  1.0
  Nb  Nb8  1  0.17273930  0.17138975  0.00156586  1.0
  Nb  Nb9  1  0.82695977  0.82892186  0.49858943  1.0
  Nb  Nb10  1  0.33165045  0.67360011  0.25018867  1.0
  Nb  Nb11  1  0.67165043  0.32840113  0.75008266  1.0
  Nb  Nb12  1  0.15153660  0.99427726  0.37530449  1.0
  Nb  Nb13  1  0.84790993  0.00777507  0.87691902  1.0
  Nb  Nb14  1  0.50663001  0.65214328  0.62561542  1.0
  Nb  Nb15  1  0.34866214  0.49359811  0.87372328  1.0
  Nb  Nb16  1  0.49600568  0.34767915  0.12810758  1.0
  Nb  Nb17  1  0.65217847  0.50753031  0.37209921  1.0
  Nb  Nb18  1  0.99116939  0.15178191  0.62239591  1.0
  Nb  Nb19  1  0.00681044  0.85137387  0.12512640  1.0
  Si  Si20  1  0.30029575  0.04603132  0.18799084  1.0
  Si  Si21  1  0.70410132  0.95388314  0.68716892  1.0
  Si  Si22  1  0.45426004  0.79653322  0.43621574  1.0
  Si  Si23  1  0.20513884  0.54638953  0.06354006  1.0
  Si  Si24  1  0.54632584  0.20468516  0.93762385  1.0
  Si  Si25  1  0.79497567  0.45326838  0.56194897  1.0
  Si  Si26  1  0.04629980  0.29568507  0.81307262  1.0
  Si  Si27  1  0.95285654  0.70627345  0.31247858  1.0
  Si  Si28  1  0.36817143  0.29040587  0.31934799  1.0
  Si  Si29  1  0.63552028  0.70570368  0.81849544  1.0
  Si  Si30  1  0.20497400  0.86508899  0.56783052  1.0
  Si  Si31  1  0.13512536  0.79482267  0.93196058  1.0
  Si  Si32  1  0.79324554  0.13542169  0.07088901  1.0
  Si  Si33  1  0.86056235  0.20247237  0.42797433  1.0
  Si  Si34  1  0.29400966  0.36461738  0.68138395  1.0
  Si  Si35  1  0.70649595  0.63917322  0.18173960  1.0

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