Tm2Ni17

传统材料 TRA

MP-ID: mp-11527 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Tm2Ni17

MP-ID

mp-11527

Elements

Sites

Density

9.4585

g/cm³

Volume

468.98

Å³

Cell a

8.2370

Cell b

8.2370

Cell c

7.9816

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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
16.67	5.3188	3.7	(1,0,-1,1)
21.58	4.1185	5.2	(2,-1,-1,0)
22.28	3.9908	2.9	(0,0,0,2)
24.97	3.5667	1.3	(2,0,-2,0)
25.58	3.4828	6.1	(1,0,-1,2)
27.39	3.2564	12.0	(2,0,-2,1)
31.21	2.8660	56.3	(2,-1,-1,2)
33.70	2.6594	7.9	(2,0,-2,2)
35.13	2.5544	16.3	(3,-1,-2,1)
36.03	2.4928	9.7	(1,0,-1,3)
37.84	2.3778	63.6	(3,0,-3,0)
40.37	2.2341	4.0	(2,1,-3,2)
40.37	2.2341	7.9	(3,-1,-2,2)
42.38	2.1326	59.0	(2,0,-2,3)
43.97	2.0592	92.7	(4,-2,-2,0)
44.35	2.0427	100.0	(3,0,-3,2)
44.35	2.0427	50.0	(3,-3,0,2)
45.45	1.9954	46.4	(0,0,0,4)
47.30	1.9216	2.2	(1,0,-1,4)
48.04	1.8938	7.3	(2,1,-3,3)
48.04	1.8938	14.6	(3,-1,-2,3)
49.83	1.8300	28.7	(4,-2,-2,2)
50.85	1.7957	2.1	(2,-1,-1,4)
52.55	1.7414	5.3	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

-0.20922

eV/atom

Energy/atom

-5.85276

eV/atom

Energy above Hull

0.0045

eV/atom

Uncorrected Energy

-5.8528

eV/atom

Volume/atom

12.34

Å³

c/a Ratio

0.9690

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.2604

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.030410

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.895

Element Family

N/A

Solute Fraction

0.105

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.772

Family

Ni-based Alloy

Matrix Element

Ni · 0.895

Related Tasks

Related computation task IDs (3)

aaacaycs aaadbaue aaadvgin

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11527

Reference Citation

The crystal structure and related material properties of Tm2Ni17 were obtained from the Materials Project database (MP-ID: mp-11527, 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_Tm2Ni17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.23694558
_cell_length_b   8.23694558
_cell_length_c   7.98161100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999662
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2Ni17
_chemical_formula_sum   'Tm4 Ni34'
_cell_volume   468.97921736
_cell_formula_units_Z   2
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  0.00000000  0.25000000  1.0
  Tm  Tm1  1  0.00000000  0.00000000  0.75000000  1.0
  Tm  Tm2  1  0.33333300  0.66666700  0.75000000  1.0
  Tm  Tm3  1  0.66666700  0.33333300  0.25000000  1.0
  Ni  Ni4  1  0.33333300  0.66666700  0.10109500  1.0
  Ni  Ni5  1  0.66666700  0.33333300  0.60109500  1.0
  Ni  Ni6  1  0.66666700  0.33333300  0.89890500  1.0
  Ni  Ni7  1  0.33333300  0.66666700  0.39890500  1.0
  Ni  Ni8  1  0.50000000  0.00000000  0.00000000  1.0
  Ni  Ni9  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni10  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni11  1  0.00000000  0.50000000  0.00000000  1.0
  Ni  Ni12  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni13  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni14  1  0.32749900  0.95800200  0.25000000  1.0
  Ni  Ni15  1  0.36949700  0.32749900  0.75000000  1.0
  Ni  Ni16  1  0.95800200  0.63050300  0.75000000  1.0
  Ni  Ni17  1  0.04199800  0.36949700  0.25000000  1.0
  Ni  Ni18  1  0.63050300  0.67250100  0.25000000  1.0
  Ni  Ni19  1  0.36949700  0.04199800  0.75000000  1.0
  Ni  Ni20  1  0.67250100  0.63050300  0.75000000  1.0
  Ni  Ni21  1  0.67250100  0.04199800  0.75000000  1.0
  Ni  Ni22  1  0.95800200  0.32749900  0.75000000  1.0
  Ni  Ni23  1  0.04199800  0.67250100  0.25000000  1.0
  Ni  Ni24  1  0.63050300  0.95800200  0.25000000  1.0
  Ni  Ni25  1  0.32749900  0.36949700  0.25000000  1.0
  Ni  Ni26  1  0.16530000  0.33060100  0.97805500  1.0
  Ni  Ni27  1  0.83470000  0.16530000  0.47805500  1.0
  Ni  Ni28  1  0.33060100  0.16530000  0.47805500  1.0
  Ni  Ni29  1  0.66939900  0.83470000  0.97805500  1.0
  Ni  Ni30  1  0.16530000  0.83470000  0.97805500  1.0
  Ni  Ni31  1  0.83470000  0.66939900  0.02194500  1.0
  Ni  Ni32  1  0.83470000  0.16530000  0.02194500  1.0
  Ni  Ni33  1  0.83470000  0.66939900  0.47805500  1.0
  Ni  Ni34  1  0.33060100  0.16530000  0.02194500  1.0
  Ni  Ni35  1  0.66939900  0.83470000  0.52194500  1.0
  Ni  Ni36  1  0.16530000  0.33060100  0.52194500  1.0
  Ni  Ni37  1  0.16530000  0.83470000  0.52194500  1.0

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