TmMnGe

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-11615 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

TmMnGe

MP-ID

mp-11615

Elements

Sites

Density

8.9884

g/cm³

Volume

164.33

Å³

Cell a

6.8086

Cell b

6.8086

Cell c

4.0933

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
15.03	5.8965	3.3	(1,0,-1,0)
21.71	4.0933	14.9	(0,0,0,1)
26.18	3.4043	20.7	(2,-1,-1,0)
26.51	3.3625	2.0	(1,0,-1,1)
30.32	2.9482	25.4	(2,0,-2,0)
34.26	2.6174	98.7	(2,-1,-1,1)
37.60	2.3923	100.0	(2,0,-2,1)
40.48	2.2287	39.4	(3,-1,-2,0)
44.26	2.0467	29.0	(0,0,0,2)
46.19	1.9655	14.5	(3,0,-3,0)
46.39	1.9573	13.7	(3,-1,-2,1)
51.58	1.7718	1.0	(3,0,-3,1)
52.14	1.7541	6.8	(2,-1,-1,2)
53.86	1.7022	6.7	(4,-2,-2,0)
54.59	1.6813	10.1	(2,0,-2,2)
56.25	1.6354	18.5	(4,-1,-3,0)
58.75	1.5717	1.0	(4,-2,-2,1)
61.01	1.5187	34.1	(4,-1,-3,1)
61.52	1.5075	22.1	(3,-1,-2,2)
65.89	1.4176	9.9	(3,0,-3,2)
69.49	1.3527	2.1	(5,-2,-3,0)
72.18	1.3087	3.7	(4,-2,-2,2)
72.18	1.3087	1.8	(2,2,-4,2)
73.62	1.2867	3.3	(5,-1,-4,0)

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Energy Properties

Formation Energy/atom

-0.51828

eV/atom

Energy/atom

-6.60746

eV/atom

Energy above Hull

0.0388

eV/atom

Uncorrected Energy

-6.6075

eV/atom

Volume/atom

18.26

Å³

c/a Ratio

0.6012

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.1689

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.043620

μB/Å³

Elastic Properties

K_VRH

97.514

GPa

G_VRH

62.325

GPa

Young's Modulus E

154.137

GPa

Poisson Ratio ν

0.237

Pugh Ratio K/G

1.565

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.267

Lame λ

55.964

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

7.3035

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.239%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3126

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.896

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadndow aaadszjo aaaefkjx aaaeuadl aaafixrp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11615

Reference Citation

The crystal structure and related material properties of TmMnGe were obtained from the Materials Project database (MP-ID: mp-11615, 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_TmMnGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.80864205
_cell_length_b   6.80864205
_cell_length_c   4.09334300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000053
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmMnGe
_chemical_formula_sum   'Tm3 Mn3 Ge3'
_cell_volume   164.33488792
_cell_formula_units_Z   3
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  0.00000000  0.58238600  0.50000000  1.0
  Tm  Tm1  1  0.41761400  0.41761400  0.50000000  1.0
  Tm  Tm2  1  0.58238600  0.00000000  0.50000000  1.0
  Mn  Mn3  1  0.77684500  0.77684500  0.00000000  1.0
  Mn  Mn4  1  0.22315500  0.00000000  0.00000000  1.0
  Mn  Mn5  1  0.00000000  0.22315500  0.00000000  1.0
  Ge  Ge6  1  0.33333300  0.66666700  0.00000000  1.0
  Ge  Ge7  1  0.66666700  0.33333300  0.00000000  1.0
  Ge  Ge8  1  0.00000000  0.00000000  0.50000000  1.0

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